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108321-28-4 molecular structure
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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

ChemBase ID: 130968
Molecular Formular: C21H30N7NaO17P3
Molecular Mass: 768.410653
Monoisotopic Mass: 768.08087171
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

Cite this record

CBID:130968 http://www.chembase.cn/molecule-130968.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[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
IUPAC Traditional name
[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
Synonyms
α-TPNH
α-Triphosphopyridine nucleotide, reduced form
α-Nicotinamide adenine dinucleotide phosphate, reduced sodium salt
α-NADPH
CAS Number
108321-28-4
MDL Number
MFCD00079480
PubChem SID
24897570
162225246
PubChem CID
16219732

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N2385 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219732 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.82009774  H Acceptors 18 
H Donor LogD (pH = 5.5) -10.930757 
LogD (pH = 7.4) -12.542176  Log P -6.323914 
Molar Refractivity 153.8726 cm3 Polarizability 61.291225 Å3
Polar Surface Area 364.15 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥90% (HPLC) expand Show data source
Impurities
≤5% β-isomer expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N2385 external link
Caution
This is not the common NADPH required in the usual enzyme systems.
Other Notes
α analog of β-NADPH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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