Sodium (4aR,6R,7R,7aR)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-7-methoxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-olate 2-oxide hydrate (1:1:1)
[CAS# 634207-53-7]

Identification

• Name: Sodium (4aR,6R,7R,7aR)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-7-methoxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-olate 2-oxide hydrate (1:1:1)
• Synonyms: 8-(4-Chlorophenylthio)-2′-O-methyladenosine 3′,5′-cyclic monophosphate monosodium hydrate; 8-pCPT-2¦Ã-O-Me-cAMP; 8-pCPT-2′-O-Me-cAMP
• Molecular Formula: C₁₇H₁₈ClN₅NaO₇PS
• Molecular Weight: 525.84
• CAS Registry Number: 634207-53-7
• SMILES: [Na+].Clc5ccc(Sc2nc1c(ncnc1n2[C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3OC)N)cc5.O
• InChI: 1S/C17H17ClN5O6PS.Na.H2O/c1-26-13-12-10(6-27-30(24,25)29-12)28-16(13)23-15-11(14(19)20-7-21-15)22-17(23)31-9-4-2-8(18)3-5-9;;/h2-5,7,10,12-13,16H,6H2,1H3,(H,24,25)(H2,19,20,21);;1H2/q;+1;/p-1/t10-,12-,13-,16-;;/m1../s1
• InChIKey: NVPSOXGMFVFZIS-IPBMGFFTSA-M

Properties

• Refractive index: (Cal.)