Mrv0541 02231219282D          

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   15.7733  -20.0067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   29.7287  -16.3759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2415  -16.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7555  -17.4777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.2024  -19.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7113  -16.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4645  -16.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3745  -17.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1328  -16.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB000455

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19?,23-/m1/s1

> <INCHI_KEY>
POODSGUMUCVRTR-UXYNFSPESA-N

> <FORMULA>
C24H38N7O17P3S

> <MOLECULAR_WEIGHT>
821.582

> <EXACT_MASS>
821.125773051

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
71.40445649166966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(prop-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-5.9855845296330195

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178515

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
176.85570000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(prop-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB02307

> <GENERIC_NAME>
Acrylyl-CoA

$$$$