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20111-18-6 molecular structure
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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

ChemBase ID: 133490
Molecular Formular: C21H26N7NaO14P2
Molecular Mass: 685.406932
Monoisotopic Mass: 685.09106609
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

Cite this record

CBID:133490 http://www.chembase.cn/molecule-133490.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
DPN
NAD
Nadide
β-DPN
β-NAD
β-Nicotinamide adenine dinucleotide sodium salt
二磷酸吡啶核苷酸
辅酶 1
辅酶
β-烟酰胺腺嘌呤二核苷酸 钠盐
CAS Number
20111-18-6
MDL Number
MFCD00148917
PubChem SID
162227767
24897433
PubChem CID
71308676

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N0632 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308676 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8569878  H Acceptors 15 
H Donor LogD (pH = 5.5) -11.140582 
LogD (pH = 7.4) -11.40719  Log P -10.609855 
Molar Refractivity 139.7535 cm3 Polarizability 56.07623 Å3
Polar Surface Area 323.92 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
22-26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
human ... ESR1(2099), ESR2(2100) expand Show data source
Purity
≥95% (enzymatic) expand Show data source
≥95% (HPLC) expand Show data source
≥95% (spectrophotometric assay) expand Show data source
Quality Level
PREMIUM expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N0632 external link
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).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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