CAS 53-84-9|Nicotinamide-Adenine-Dinucleotide|1-[(2S,3S,4R,5S)-5-({[(S)-([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydro...

General Information

Structure

Molecular Formula

C₂₁H₂₇N₇O₁₄P₂

Molecular Mass

663.425102

Exact Mass

663.10912184

Charge

InChI

InChI=1S/C21H27N7O14P2/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)/t10-,11+,13-,14+,15-,16+,20-,21+/m0/s1

InChIKey

BAWFJGJZGIEFAR-DQQFMEOOSA-N

Canonic Smiles

O[C@H]1[C@H](COP(=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)O)[O-])O[C@@H]([C@H]1O)[n+]1cccc(c1)C(=O)N

Isomeric Smiles

NC(=O)c1ccc[n+](c1)[C@H]1O[C@@H](COP(=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O

Calculated Properties

JChem

Acid pKa

1.7855344

H Acceptors

H Donor

LogD (pH = 5.5)

-11.150098

LogD (pH = 7.4)

-11.407058

Log P

-10.461416

Molar Refractivity

140.8752

Polarizability

56.19417

Polar Surface Area

321.09

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.2

LOG S

-2.52

Solubility (Water)

2.14e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Nicotinamide-Adenine-Dinucleotide

IUPAC Traditional name

1-[(2S,3S,4R,5S)-5-({[(S)-([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium

IUPAC name

1-[(2S,3S,4R,5S)-5-({[(S)-({[(2R,3S,4R,5R)-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-1$l^{5}-pyridin-1-ylium

Names and Identifiers

Registration numbers

CAS Number

53-84-9

PubChem SID

160965132

PubChem CID

25162925

Registration numbers

Properties

No Data Available

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