3D structure for 2-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate (DB03361)

447750
  -OEChem-10051720143D

51 53  0     1  0  0  0  0  0999 V2000
    0.3191    2.0055   -1.1448 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -0.4716   -1.0561 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.6777   -2.3550    0.6157 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    3.8522   -0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492    0.7856   -0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795   -1.5118    0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    0.0724   -0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648   -1.0604   -2.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -3.3840   -0.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -3.2963    1.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -1.5193    0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    1.3340    0.9232 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8310    0.3489   -1.1981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -1.5730   -1.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652   -2.3875    0.7655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598    1.5386   -0.5192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3121    2.7075   -0.7828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2452    0.6807    1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761    1.7275    1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    2.1158    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -0.4337    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -0.5626   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    2.5745    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142    3.0199   -2.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    1.7030    2.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843   -1.3741    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    1.4285    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -2.4282   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008   -3.5372   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    2.4869   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    0.2589    2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    1.4164    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    0.2384   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123    3.3242   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    3.0870    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    3.4357   -2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662    3.8056   -2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308    2.1607   -2.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524    2.2768    3.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    2.1322    3.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    0.6736    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9131   -1.3372    2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    3.6556    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    0.7018    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    1.8201    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561   -4.3803   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5138   -3.1817   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104   -3.8985   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1258    0.6209   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -3.9613   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163   -3.8531    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  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 17  1  0  0  0  0
  4 43  1  0  0  0  0
  5 27  1  0  0  0  0
  7 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 13 33  1  0  0  0  0
 14 22  2  0  0  0  0
 14 28  1  0  0  0  0
 15 26  1  0  0  0  0
 15 28  2  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03361

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(O)[C@]12NC3=NC(C)=NC=C3CN1C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S2

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9-,14-/m0/s1

> <INCHI_KEY>
UQFVHIGKDHNMJT-XPTSAGLGSA-N

> <FORMULA>
C14H22N4O8P2S

> <MOLECULAR_WEIGHT>
468.359

> <EXACT_MASS>
468.063357414

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3628245848015714

> <JCHEM_AVERAGE_POLARIZABILITY>
42.32778400710468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({2-[(3S)-3-[(1S)-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-yl]ethoxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-3.0675826507056927

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.493508573294217

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.773867324176779

> <JCHEM_PKA_STRONGEST_BASIC>
7.43575429741417

> <JCHEM_POLAR_SURFACE_AREA>
174.56999999999996

> <JCHEM_REFRACTIVITY>
110.35349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e+00 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-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate (DB03361)

Structure for 2-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate (DB03361)