2-[(2S,3R,4R,5S)-5-({[(S)-({[(2S,3R,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]-6-carbamoylpyridin-1-ium|...

General Information

Structure

Molecular Formula

C₂₁H₂₇N₇O₁₄P₂

Molecular Mass

663.425102

Exact Mass

663.10912184

Charge

InChI

InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15+,16+,17-,21+/m0/s1

InChIKey

LFERELMXERXKKQ-NYTQINMXSA-N

Canonic Smiles

O[C@@H]1[C@@H](O)[C@@H](O[C@H]1c1cccc([nH+]1)C(=O)N)COP(=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)O)[O-]

Isomeric Smiles

NC(=O)c1cccc([nH+]1)[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

1.7855468

H Acceptors

H Donor

LogD (pH = 5.5)

-8.071173

LogD (pH = 7.4)

-8.387518

Log P

-6.281992

Molar Refractivity

141.1146

Polarizability

56.197247

Polar Surface Area

331.35

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.1

LOG S

-2.52

Solubility (Water)

2.16e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-[(2S,3R,4R,5S)-5-({[(S)-({[(2S,3R,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]-6-carbamoylpyridin-1-ium

IUPAC Traditional name

@cpad

Synonyms

Cpad

Names and Identifiers

Registration numbers

PubChem CID

46936878

PubChem SID

16096713446507346

Registration numbers

Properties