Untitled Document-3
  Mrv0541 02231218232D          

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M  END
> <DATABASE_ID>
HMDB00221

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=CN(C=CC1)[C@H]1O[C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](OP(O)(O)=O)[C@H]2O)N2C=NC3=C(N)N=CN=C23)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m0/s1

> <INCHI_KEY>
ACFIXJIJDZMPPO-NCHANQSKSA-N

> <FORMULA>
C21H30N7O17P3

> <MOLECULAR_WEIGHT>
745.4209

> <EXACT_MASS>
745.091102105

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
60.21957659089253

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2S,3R,4S,5S)-5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-7.455630482302323

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8140592943739406

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6620114987456582

> <JCHEM_PKA_STRONGEST_BASIC>
4.9224395286433715

> <JCHEM_POLAR_SURFACE_AREA>
364.15000000000003

> <JCHEM_REFRACTIVITY>
153.8726

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4S,5S)-2-(6-aminopurin-9-yl)-5-{[({[(2S,3R,4S,5S)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB00221

> <GENERIC_NAME>
NADPH

> <SYNONYMS>
2'-(Dihydrogen phosphate) 5'-(trihydrogen pyrophosphate) Adenosine 5'-ester with 1,4-dihydro-1-b-D-ribofuranosylnicotinamide; 2'-(Dihydrogen phosphate) 5'-(trihydrogen pyrophosphate) Adenosine 5'-ester with 1,4-dihydro-1-beta-delta-ribofuranosylnicotinamide; Adenosine 5'-(trihydrogen diphosphate) 2'-(dihydrogen phosphate) P'-5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide; Adenosine 5'-(trihydrogen diphosphate) 2'-(dihydrogen phosphate) P'-5'-ester with 1,4-dihydro-1-beta-delta-ribofuranosyl-3-pyridinecarboxamide; b-NADPH; b-Nicotinamide-adenine-dinucleotide-phosphorate; b-Nicotinamide-adenine-dinucleotide-phosphoric acid; beta-NADPH; beta-Nicotinamide-adenine-dinucleotide-phosphorate; beta-Nicotinamide-adenine-dinucleotide-phosphoric acid; Dihydrocodehydrogenase II; Dihydronicotinamide adenine dinucleotide phosphate; Dihydronicotinamide adenine dinucleotide-P; Dihydrotriphosphopyridine nucleotide reduced; NADP-reduced; NADPH; Nicotinamide adenine dinucleotide phosphate - reduced; Nicotinamide-adenine-dinucleotide-phosphorate; Nicotinamide-adenine-dinucleotide-phosphoric acid; Reduced Codehydrase II; Reduced Coenzyme II; Reduced Cozymase II; Reduced triphosphopyridine nucleotide; Triphosphopyridine nucleotide reduced

$$$$
