CAS 102783-27-7|4-({6-[6-(3-carboxypropanamido)purin-9-yl]-2-hydroxy-2-oxo-tetrahydro-4H-1,3,5,2λ<sup>5</sup>-furo[3,2-d][1,3,2λ<sup>5</sup>]dioxaphosphinin-7-yl}oxy)-4-oxobutanoic acid sodium|4-(...

General Information

Structure

Molecular Formula

C₁₈H₂₀N₅NaO₁₂P

Molecular Mass

552.341231

Exact Mass

552.07437702

Charge

InChI

InChI=1S/C18H20N5O12P.Na/c24-9(1-2-10(25)26)22-16-13-17(20-6-19-16)23(7-21-13)18-15(34-12(29)4-3-11(27)28)14-8(33-18)5-32-36(30,31)35-14;/h6-8,14-15,18H,1-5H2,(H,25,26)(H,27,28)(H,30,31)(H,19,20,22,24);

InChIKey

JZQVPHUIEVDOIX-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2NC(=O)CCC(=O)O.[Na]

Isomeric Smiles

c1nc(c2c(n1)n(cn2)C1C(C2C(O1)COP(=O)(O2)O)OC(=O)CCC(=O)O)NC(=O)CCC(=O)O.[Na]

Calculated Properties

JChem

Acid pKa

1.8155

H Acceptors

H Donor

LogD (pH = 5.5)

-7.022614

LogD (pH = 7.4)

-10.09495

Log P

-3.1178758

Molar Refractivity

111.3902

Polarizability

44.232506

Polar Surface Area

238.59

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

4-({6-[6-(3-carboxypropanamido)purin-9-yl]-2-hydroxy-2-oxo-tetrahydro-4H-1,3,5,2λ⁵-furo[3,2-d][1,3,2λ⁵]dioxaphosphinin-7-yl}oxy)-4-oxobutanoic acid sodium

IUPAC name

4-({6-[6-(3-carboxypropanamido)-9H-purin-9-yl]-2-hydroxy-2-oxo-hexahydro-1,3,5,2λ⁵-furo[3,2-d][1,3,2λ⁵]dioxaphosphinin-7-yl}oxy)-4-oxobutanoic acid sodium

Synonyms

N6,2′-O-Disuccinyladenosine 3′:5′-cyclic monophosphate sodium saltDisuccinyl-cAMP

Names and Identifiers

Registration numbers

PubChem SID

CAS Number

MDL Number

PubChem CID