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

General Information

Structure

Molecular Formula

C₂₁H₂₆N₆O₁₅P₂

Molecular Mass

664.409862

Exact Mass

664.09313742

Charge

InChI

InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13-,14-,15+,16+,19+,20+/m0/s1

InChIKey

SENPVEZBRZQVST-AAIUHBJKSA-N

Canonic Smiles

O[C@@H]1[C@@H](O)[C@@H](O[C@H]1[n+]1cccc(c1)C(=O)[O-])CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)O)O

Isomeric Smiles

Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)[n+]2cccc(c2)C(=O)[O-])[C@H](O)[C@H]1O

Calculated Properties

JChem

Acid pKa

-7.028098

H Acceptors

H Donor

LogD (pH = 5.5)

-11.780618

LogD (pH = 7.4)

-12.030616

Log P

-9.903883

Molar Refractivity

151.0118

Polarizability

55.764812

Polar Surface Area

315.3

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.89

LOG S

-2.57

Solubility (Water)

1.88e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

IUPAC Traditional name

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

Synonyms

Deamido-Nad+

Names and Identifiers

Registration numbers

PubChem CID

707892366336819

PubChem SID

16096715946507165

Registration numbers

Properties

No Data Available

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