CAS 108321-00-2|{[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}({[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy})phosphinic aci...

General Information

Structure

Molecular Formula

C₂₀H₂₉N₈O₁₁P

Molecular Mass

588.465021

Exact Mass

588.16934042

Charge

InChI

InChI=1S/C20H26N7O11P.H3N/c1-8-4-26(20(32)25-17(8)30)14-3-10(11(5-28)36-14)38-39(33,34)35-6-12-9(29)2-13(37-12)27-7-22-15-16(27)23-19(21)24-18(15)31;/h4,7,9-14,28-29H,2-3,5-6H2,1H3,(H,33,34)(H,25,30,32)(H3,21,23,24,31);1H3

InChIKey

JJXFDUVJXZBCMP-UHFFFAOYSA-N

Canonic Smiles

OCC1OC(CC1OP(=O)(OCC1OC(CC1O)n1cnc2c1[nH]c(N)nc2=O)O)n1cc(C)c(=O)[nH]c1=O.N

Isomeric Smiles

Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)CO)OP(=O)(O)OCC1C(CC(O1)n1cnc2c1[nH]c(nc2=O)N)O.N

Calculated Properties

JChem

Acid pKa

1.7857397

H Acceptors

H Donor

LogD (pH = 5.5)

-3.9889667

LogD (pH = 7.4)

-4.106517

Log P

-2.5680873

Molar Refractivity

125.1829

Polarizability

49.18282

Polar Surface Area

249.39

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

{[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}({[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy})phosphinic acid amine

IUPAC Traditional name

[5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]oxyphosphinic acid amine

Synonyms

Thymidylyl(3′→5′)-2′-deoxyguanosine ammonium salt

Names and Identifiers

Registration numbers

PubChem CID

71308419

PubChem SID

162225599

CAS Number

108321-00-2

Registration numbers

Properties