3D structure for [(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate (DB02916)

97576
  -OEChem-10051720053D

37 39  0     1  0  0  0  0  0999 V2000
    4.5137    1.5707   -0.0967 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -0.7574    1.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -2.9351   -1.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148   -3.7467    0.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248    0.4086    0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318    0.9403   -0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246    2.3942   -0.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833   -0.0690    0.1617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    2.0143   -0.3473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675   -1.0703    0.5210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0561    0.5554    0.1834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271    2.8296   -0.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9053    2.5243    1.2735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778   -1.9867   -0.8343 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4851   -2.6218   -0.4034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2088   -1.2116    0.4160 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1180   -1.5211    0.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9948   -0.5785   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490   -0.0510    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    1.1956   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101    1.2482   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709    1.5377   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5567   -0.6696    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -1.3147   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978   -2.9666   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -1.8417    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -1.9217    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128   -0.0759   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -1.1301   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076   -3.5575   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -4.1005    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    1.4640   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935   -1.4315    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687    3.5641   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210    3.0148   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    3.0740    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990    2.0825    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 19  2  0  0  0  0
 10 23  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  2  0  0  0  0
 12 22  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02916

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GNZLUJQJDPRUTD-KQYNXXCUSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]1(COS(N)(=O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
GNZLUJQJDPRUTD-KQYNXXCUSA-N

> <FORMULA>
C10H14N6O6S

> <MOLECULAR_WEIGHT>
346.32

> <EXACT_MASS>
346.0695529

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00817843719910209

> <JCHEM_AVERAGE_POLARIZABILITY>
31.07731528131406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-2.610854050666666

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.494357537891673

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.299796951835422

> <JCHEM_PKA_STRONGEST_BASIC>
3.9387629694010267

> <JCHEM_POLAR_SURFACE_AREA>
188.7

> <JCHEM_REFRACTIVITY>
74.72279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 [(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate (DB02916)

Structure for [(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate (DB02916)