CAS 27552-97-2|[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid amine|{[5-(4-amino-2-oxo-1,...

General Information

Structure

Molecular Formula

C₁₈H₂₇N₆O₁₃P

Molecular Mass

566.413141

Exact Mass

566.13737158

Charge

InChI

InChI=1S/C18H24N5O13P.H3N/c19-9-1-3-22(17(29)20-9)16-13(28)14(7(5-24)34-16)36-37(31,32)33-6-8-11(26)12(27)15(35-8)23-4-2-10(25)21-18(23)30;/h1-4,7-8,11-16,24,26-28H,5-6H2,(H,31,32)(H2,19,20,29)(H,21,25,30);1H3

InChIKey

DSJMSCIPLSPGIG-UHFFFAOYSA-N

Canonic Smiles

OCC1OC(C(C1OP(=O)(OCC1OC(C(C1O)O)n1ccc(=O)[nH]c1=O)O)O)n1ccc(nc1=O)N.N

Isomeric Smiles

c1cn(c(=O)nc1N)C1C(C(C(O1)CO)OP(=O)(O)OCC1C(C(C(O1)n1ccc(=O)[nH]c1=O)O)O)O.N

Calculated Properties

JChem

Acid pKa

1.838451

H Acceptors

H Donor

LogD (pH = 5.5)

-6.7945924

LogD (pH = 7.4)

-6.8180523

Log P

-4.530972

Molar Refractivity

114.2043

Polarizability

45.785603

Polar Surface Area

263.24

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid amine

IUPAC name

{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid amine

Synonyms

CpUCytidylyl(3′→5′)uridine ammonium salt

Names and Identifiers

Registration numbers

PubChem SID

MDL Number

CAS Number

PubChem CID