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{[5-(6-amino-9H-purin-9-yl)-2-[({[({[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 sodium
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ChemBase ID:
130968
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Molecular Formular:
C21H30N7NaO17P3
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Molecular Mass:
768.410653
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Monoisotopic Mass:
768.08087171
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SMILES and InChIs
SMILES:
c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N1C=CCC(=C1)C(=O)N)O)O)OP(=O)(O)O)O)N.[Na]
Canonical SMILES:
OC1C(COP(=O)(OP(=O)(OCC2OC(C(C2OP(=O)(O)O)O)n2cnc3c2ncnc3N)O)O)OC(C1O)N1C=CCC(=C1)C(=O)N.[Na]
InChI:
InChI=1S/C21H30N7O17P3.Na/c22-17-12-19(25-7-24-17)28(8-26-12)21-15(31)16(44-46(33,34)35)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)14(30)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);
InChIKey:
JPYVMBKHHSQDKS-UHFFFAOYSA-N
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Cite this record
CBID:130968 http://www.chembase.cn/molecule-130968.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[5-(6-amino-9H-purin-9-yl)-2-[({[({[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 sodium
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IUPAC Traditional name
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[5-(6-aminopurin-9-yl)-2-{[({[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 sodium
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Synonyms
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α-TPNH
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α-Triphosphopyridine nucleotide, reduced form
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α-Nicotinamide adenine dinucleotide phosphate, reduced sodium salt
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α-NADPH
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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0.82009774
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H Acceptors
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18
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H Donor
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9
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LogD (pH = 5.5)
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-10.930757
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LogD (pH = 7.4)
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-12.542176
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Log P
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-6.323914
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Molar Refractivity
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153.8726 cm3
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Polarizability
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61.291225 Å3
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Polar Surface Area
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364.15 Å2
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Rotatable Bonds
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13
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
N2385
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Caution This is not the common NADPH required in the usual enzyme systems. Other Notes α analog of β-NADPH |
PATENTS
PATENTS
PubChem Patent
Google Patent