3D structure for 2-Acetyl-3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-4-Methyl-5-(4,6,6-Trihydroxy-3,5-Dioxa-4,6-Diphosphahex-1-Yl)Thiazolium Inner Salt P,P'-Dioxide (DB02410)

4369479
  -OEChem-10051719543D

50 51  0     1  0  0  0  0  0999 V2000
   -0.1704   -2.9775    0.8915 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243    0.7752   -0.9800 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6868    1.1834    1.7423 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -0.5178   -1.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578   -1.3922    1.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176    0.8695    0.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2102    0.3016   -1.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    2.0392   -1.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    2.7206    1.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361    1.2738    3.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    0.2145    1.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -1.6674   -0.5705 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3994    2.6886   -0.6043 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    2.2281    0.4489 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    0.9531   -1.6912 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -1.7830   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -2.4784   -0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633   -0.9706   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -2.2378    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -2.8375   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029   -1.1711   -2.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883    0.4778   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272   -1.7697   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -2.2807    1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    1.3885   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    0.9422    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -3.4717    2.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    3.0349    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909    4.4643    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -1.0577   -2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730   -1.4391   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -3.8047   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -2.9568   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -0.1044   -2.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.2506   -3.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -1.6769   -3.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700   -1.6692    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199   -2.0683   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683    0.3433    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -3.4688    3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748   -4.4105    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -3.3919    3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2968    1.6554   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881    0.1963   -2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    5.1198   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    4.6970    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    4.6763    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510    0.3012   -2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    3.1232    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    1.3748    3.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4 23  1  0  0  0  0
  5 24  2  0  0  0  0
  7 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 25  2  0  0  0  0
 13 28  1  0  0  0  0
 14 26  1  0  0  0  0
 14 28  2  0  0  0  0
 15 25  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
DB02410

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GYRGKLZCJRVYRV-UHFFFAOYSA-O/SDF?record_type=3d

> <SMILES>
CC(=O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1

> <INCHI_KEY>
GYRGKLZCJRVYRV-UHFFFAOYSA-O

> <FORMULA>
C14H21N4O8P2S

> <MOLECULAR_WEIGHT>
467.351

> <EXACT_MASS>
467.055532382

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.217346212050722

> <JCHEM_AVERAGE_POLARIZABILITY>
40.56987905141889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetyl-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-6.987454994289273

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.2198217435982355

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7785787468299352

> <JCHEM_PKA_STRONGEST_BASIC>
6.479478470953687

> <JCHEM_POLAR_SURFACE_AREA>
186.03999999999996

> <JCHEM_REFRACTIVITY>
105.20779999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2-Acetyl-3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-4-Methyl-5-(4,6,6-Trihydroxy-3,5-Dioxa-4,6-Diphosphahex-1-Yl)Thiazolium Inner Salt P,P'-Dioxide (DB02410)

Structure for 2-Acetyl-3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-4-Methyl-5-(4,6,6-Trihydroxy-3,5-Dioxa-4,6-Diphosphahex-1-Yl)Thiazolium Inner Salt P,P'-Dioxide (DB02410)