CAS 103213-26-9|Guanylyl(3′→5′)adenosine ammonium salt|{[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-...

General Information

Structure

Molecular Formula

C₂₀H₂₈N₁₁O₁₁P

Molecular Mass

629.477181

Exact Mass

629.1707374

Charge

InChI

InChI=1S/C20H25N10O11P.H3N/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(33)10(32)7(40-18)2-38-42(36,37)41-13-6(1-31)39-19(12(13)34)30-5-26-9-16(30)27-20(22)28-17(9)35;/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H2,21,23,24)(H3,22,27,28,35);1H3

InChIKey

ZCLISSXBBCIJBI-UHFFFAOYSA-N

Canonic Smiles

OCC1OC(C(C1OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1ncnc2N)O)O)n1cnc2c1[nH]c(N)nc2=O.N

Isomeric Smiles

c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)OC1C(OC(C1O)n1cnc2c1[nH]c(nc2=O)N)CO)O)O)N.N

Calculated Properties

JChem

Acid pKa

1.832421

H Acceptors

H Donor

LogD (pH = 5.5)

-5.9587703

LogD (pH = 7.4)

-5.9796553

Log P

-6.2086096

Molar Refractivity

134.4772

Polarizability

52.4249

Polar Surface Area

310.06

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Guanylyl(3′→5′)adenosine ammonium saltGpA

IUPAC name

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

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

MDL Number

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PubChem CID

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Properties