[(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid|{[(2R,3R,4S,5S...

General Information

Structure

Molecular Formula

C₁₉H₂₅N₈O₁₂P

Molecular Mass

588.421961

Exact Mass

588.13295491

Charge

InChI

InChI=1S/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)17-13(11(30)6(3-28)37-17)39-40(34,35)36-4-7-10(29)12(31)16(38-7)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)/t6-,7-,10-,11-,12+,13+,16+,17+/m0/s1

InChIKey

QZDUXDLOEVJGDG-BWDUBGIRSA-N

Canonic Smiles

OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O[P@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)O)n1ccc(nc1=O)N

Isomeric Smiles

Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@](=O)(O)O[C@@H]3[C@@H](O)[C@H](CO)O[C@H]3n3ccc(N)nc3=O)[C@H](O)[C@H]2O)c(=O)[nH]1

Calculated Properties

JChem

Acid pKa

2.029142

H Acceptors

H Donor

LogD (pH = 5.5)

-7.0621786

LogD (pH = 7.4)

-7.107185

Log P

-4.938064

Molar Refractivity

126.2598

Polarizability

49.21058

Polar Surface Area

299.13

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.93

LOG S

-2.19

Solubility (Water)

3.79e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

[(2R,3R,4S,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid

IUPAC name

{[(2R,3R,4S,5S)-2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

Synonyms

Cytidyl-2'-5'-Phospho-Guanosine

Names and Identifiers

Registration numbers

PubChem CID

46936739

PubChem SID

46505014160966738

Registration numbers

Properties

No Data Available

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