CAS 102029-84-5|Adenylyl(2′→5′)cytidine ammonium salt|[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinic ...

General Information

Structure

Molecular Formula

C₁₉H₂₈N₉O₁₁P

Molecular Mass

589.453081

Exact Mass

589.16458939

Charge

InChI

InChI=1S/C19H25N8O11P.H3N/c20-9-1-2-26(19(32)25-9)17-13(31)11(29)8(37-17)4-35-39(33,34)38-14-12(30)7(3-28)36-18(14)27-6-24-10-15(21)22-5-23-16(10)27;/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H2,20,25,32)(H2,21,22,23);1H3

InChIKey

IVLKWGZQLYFYPO-UHFFFAOYSA-N

Canonic Smiles

OCC1OC(C(C1O)OP(=O)(OCC1OC(C(C1O)O)n1ccc(nc1=O)N)O)n1cnc2c1ncnc2N.N

Isomeric Smiles

c1cn(c(=O)nc1N)C1C(C(C(O1)COP(=O)(O)OC1C(C(OC1n1cnc2c1ncnc2N)CO)O)O)O.N

Calculated Properties

JChem

Acid pKa

-5.445412

H Acceptors

H Donor

LogD (pH = 5.5)

-6.56698

LogD (pH = 7.4)

-6.4930453

Log P

-6.826471

Molar Refractivity

124.8343

Polarizability

49.39834

Polar Surface Area

283.45

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Adenylyl(2′→5′)cytidine ammonium salt

IUPAC Traditional name

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[2-(6-aminopurin-9-yl)-4-hydroxy-5-(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}({[2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid amine

Names and Identifiers

Registration numbers

CAS Number

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PubChem SID

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Properties