Mrv1652310061714122D          

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    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5773   -0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB022649

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC(C(O)C4O)N4C=CCC(=C4)C(O)=N)C(O)C3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)

> <INCHI_KEY>
BOPGDPNILDQYTO-UHFFFAOYSA-N

> <FORMULA>
C21H29N7O14P2

> <MOLECULAR_WEIGHT>
665.441

> <EXACT_MASS>
665.124771695

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
59.26156360776365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}-1,4-dihydropyridine-3-carboximidic acid

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-7.688102899144665

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.871639787948424

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.48401367944439055

> <JCHEM_PKA_STRONGEST_BASIC>
12.019446460738955

> <JCHEM_POLAR_SURFACE_AREA>
318.61000000000007

> <JCHEM_REFRACTIVITY>
153.9363

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-{[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-4H-pyridine-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022649

> <GENERIC_NAME>
NADH

$$$$