Home > Compound List > Compound details
64417-72-7 molecular structure
click picture or here to close

1-(5-{[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-3-carbamoyl-1λ5-pyridin-1-ylium lithium

ChemBase ID: 134339
Molecular Formular: C21H27LiN7O14P2
Molecular Mass: 670.366102
Monoisotopic Mass: 670.12512639
SMILES and InChIs

SMILES:
[Li].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
Canonical SMILES:
OC1C(COP(=O)(OP(=O)(OCC2OC(C(C2O)O)n2cnc3c2ncnc3N)O)[O-])OC(C1O)[n+]1cccc(c1)C(=O)N.[Li]
InChI:
InChI=1S/C21H27N7O14P2.Li/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);
InChIKey:
BSBXSNLPTFPMHS-UHFFFAOYSA-N

Cite this record

CBID:134339 http://www.chembase.cn/molecule-134339.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-{[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-3-carbamoyl-1λ5-pyridin-1-ylium lithium
IUPAC Traditional name
1-{5-[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}-3-carbamoyl-1λ5-pyridin-1-ylium lithium
Synonyms
DPN
NAD
Nadide
β-DPN
β-NAD
β-Nicotinamide adenine dinucleotide lithium salt from Saccharomyces cerevisiae
二磷酸吡啶核苷酸
辅酶 1
辅酶
β-烟酰胺腺嘌呤二核苷酸 锂盐 来源于酿酒酵母
CAS Number
64417-72-7
EC Number
264-884-1
MDL Number
MFCD00036974
PubChem SID
162228615
24897811
PubChem CID
71308791

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N7132 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308791 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 140.8752 cm3 Polarizability 56.19417 Å3
Polar Surface Area 321.09 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties 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
Gene Information
human ... ESR1(2099), ESR2(2100) expand Show data source
Purity
≥95% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N7132 external link
Biochem/physiol Actions
Electron acceptor
Other Notes
This is the common form of NAD.
Application
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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle