3D structure for 3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7H-purin-7-Yl}propyl dihydrogen phosphate (DB03812)

657024
  -OEChem-10051720223D

50 51  0     1  0  0  0  0  0999 V2000
   -7.1776   -1.0068    0.6567 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -1.9743   -1.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -1.9797   -1.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090    0.3664    0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -2.2826   -0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993   -0.7281    0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351    2.7107   -0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4792   -0.7208    1.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    4.3290    0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6076    0.1539   -0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2128   -2.3478   -0.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9902   -1.0606    1.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -0.3397    0.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041   -0.0521   -0.5598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    2.0471    0.3144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655    3.5286   -0.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -0.9163    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -1.1319   -0.6849 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6586   -1.7729   -0.2903 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8522    1.0063    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    1.1715   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -1.0703   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -0.2881   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676   -0.9184    0.7038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3327   -0.3936    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821    2.5145   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.5524    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    3.3715    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -0.6630   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -0.2787    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -1.8861    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879   -0.1841   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -2.7661    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    0.4794   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -1.2413   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070   -0.7559    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    0.5278    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -1.1870    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    1.8499    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607   -1.6264    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779   -2.5452    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869   -2.8323   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    4.4839   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081    0.1417   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8149   -1.6116   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6326   -1.1083   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266    0.8817    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3277   -1.1483    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5561    0.2610   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0798   -2.7551   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 42  1  0  0  0  0
  3 19  1  0  0  0  0
  3 46  1  0  0  0  0
  4 24  1  0  0  0  0
  4 47  1  0  0  0  0
  5 22  2  0  0  0  0
  6 29  1  0  0  0  0
  7 26  2  0  0  0  0
  8 27  1  0  0  0  0
  8 48  1  0  0  0  0
  9 28  2  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 22  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 15 39  1  0  0  0  0
 16 26  1  0  0  0  0
 16 28  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 24  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 21 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  0  0  0  0
 25 29  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03812

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)CN1C(=O)N(CCCOP(O)(O)=O)C2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9+/m0/s1

> <INCHI_KEY>
KPHFGOGGKPGLTM-LKEWCRSYSA-N

> <FORMULA>
C13H21N4O11P

> <MOLECULAR_WEIGHT>
440.2998

> <EXACT_MASS>
440.094444046

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0747979923527478

> <JCHEM_AVERAGE_POLARIZABILITY>
38.9418150737001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}propoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-4.431655946666666

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.690591822133382

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7637754761108921

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788129840154

> <JCHEM_POLAR_SURFACE_AREA>
229.42999999999995

> <JCHEM_REFRACTIVITY>
101.63239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e+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 3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7H-purin-7-Yl}propyl dihydrogen phosphate (DB03812)

Structure for 3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7H-purin-7-Yl}propyl dihydrogen phosphate (DB03812)