CAS 27552-98-3|[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid amine|{[5-(4-amino-2-oxo-1,...

General Information

Structure

Molecular Formula

C₁₈H₂₈N₇O₁₂P

Molecular Mass

565.428381

Exact Mass

565.153356

Charge

InChI

InChI=1S/C18H25N6O12P.H3N/c19-9-1-3-23(17(29)21-9)15-12(27)11(26)8(35-15)6-33-37(31,32)36-14-7(5-25)34-16(13(14)28)24-4-2-10(20)22-18(24)30;/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H2,19,21,29)(H2,20,22,30);1H3

InChIKey

JGKVVMBBXIPZIL-UHFFFAOYSA-N

Canonic Smiles

OCC1OC(C(C1OP(=O)(OCC1OC(C(C1O)O)n1ccc(nc1=O)N)O)O)n1ccc(nc1=O)N.N

Isomeric Smiles

N.Nc1nc(=O)n(cc1)C1OC(COP(=O)(O)OC2C(O)C(OC2CO)n2ccc(N)nc2=O)C(O)C1O

Calculated Properties

JChem

Acid pKa

2.2690625

H Acceptors

H Donor

LogD (pH = 5.5)

-7.176549

LogD (pH = 7.4)

-7.1981835

Log P

-5.245006

Molar Refractivity

116.1835

Polarizability

46.36358

Polar Surface Area

272.52

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid amine

IUPAC name

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

Synonyms

CYTIDYLYL-(3'→5')-CYTIDINECpC

Names and Identifiers

Registration numbers

CAS Number

27552-98-3

PubChem CID

14228837

PubChem SID

162090324

Registration numbers

Properties