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sodium 1-[5-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1λ5-pyridin-1-ylium
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ChemBase ID:
133490
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Molecular Formular:
C21H26N7NaO14P2
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Molecular Mass:
685.406932
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Monoisotopic Mass:
685.09106609
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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)[n+]1cc(ccc1)C(=O)N)O)O)O)O)N.[Na+]
Canonical SMILES:
OC1C(O)C(OC1[n+]1cccc(c1)C(=O)N)COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1ncnc2N)[O-])[O-].[Na+]
InChI:
InChI=1S/C21H27N7O14P2.Na/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;/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37);/q;+1/p-1
InChIKey:
OGCURMAMSJFXSG-UHFFFAOYSA-M
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Cite this record
CBID:133490 http://www.chembase.cn/molecule-133490.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium 1-[5-({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1λ5-pyridin-1-ylium
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IUPAC Traditional name
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sodium 1-(5-{[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-3-carbamoyl-1λ5-pyridin-1-ylium
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Synonyms
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DPN
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NAD
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Nadide
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β-DPN
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β-NAD
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β-Nicotinamide adenine dinucleotide sodium salt
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二磷酸吡啶核苷酸
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辅酶 1
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辅酶
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β-烟酰胺腺嘌呤二核苷酸 钠盐
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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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1.8569878
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H Acceptors
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15
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H Donor
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6
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LogD (pH = 5.5)
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-11.140582
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LogD (pH = 7.4)
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-11.40719
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Log P
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-10.609855
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Molar Refractivity
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139.7535 cm3
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Polarizability
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56.07623 Å3
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Polar Surface Area
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323.92 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
N0632
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Other Notes This is the common form of NAD. Biochem/physiol Actions β-Nicotinamide adenine dinucleotide (NAD+) and β-Nicotinamide adenine dinucleotide, reduced (NADH) comprise a coenzyme redox pair (NAD+:NADH) involved in a wide range of enzyme catalyzed oxidation reduction reactions. In addition to its redox function, NAD+/NADH is a donor of ADP-ribose units in ADP-ribosylaton (ADP-ribosyltransferases; poly(ADP-ribose) polymerases ) reactions and a precursor of cyclic ADP-ribose (ADP-ribosyl cyclases). |
PATENTS
PATENTS
PubChem Patent
Google Patent