CAS 171599-83-0|5-[2-ethoxy-5-(4-methylpiperazin-1-ylsulfonyl)phenyl]-3-propyl-1H,6H-pyrazolo[4,3-d]pyrimidin-7-one; citro|2-hydroxypropane-1,2,3-tricarboxylic acid; 5-{2-ethoxy-5-[(4-methylpiperazi...

General Information

Structure

Molecular Formula

C₂₇H₃₆N₆O₁₁S

Molecular Mass

652.67334

Exact Mass

652.216277

Charge

InChI

InChI=1S/C21H28N6O4S.C6H8O7/c1-4-6-16-18-19(25-24-16)21(28)23-20(22-18)15-13-14(7-8-17(15)31-5-2)32(29,30)27-11-9-26(3)10-12-27;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,13H,4-6,9-12H2,1-3H3,(H,24,25)(H,22,23,28);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

InChIKey

OWEGBXLLNJUJOQ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CC(C(=O)O)(CC(=O)O)O.CCCc1n[nH]c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C

Isomeric Smiles

c12c(nc([nH]c1=O)c1cc(S(=O)(=O)N3CCN(CC3)C)ccc1OCC)c(n[nH]2)CCC.C(CC(=O)O)(CC(=O)O)(C(=O)O)O

Calculated Properties

JChem

Acid pKa

9.068209

H Acceptors

H Donor

LogD (pH = 5.5)

0.61738425

LogD (pH = 7.4)

1.2022017

Log P

1.2279139

Molar Refractivity

124.6579

Polarizability

46.537983

Polar Surface Area

119.99

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

5-[2-ethoxy-5-(4-methylpiperazin-1-ylsulfonyl)phenyl]-3-propyl-1H,6H-pyrazolo[4,3-d]pyrimidin-7-one; citro 2-hydroxypropane-1,2,3-tricarboxylic acid; 5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

IUPAC name

2-hydroxypropane-1,2,3-tricarboxylic acid; 5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

Synonyms

5-(2-ethoxy-5-((4-methylpiperazin-1-yl)sulfonyl)phenyl)-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one 2-hydroxypropane-1,2,3-tricarboxylateViagraRevatioSildenafil Citrate

Names and Identifiers

Registration numbers

PubChem CID

51052077

PubChem SID

162216881

CAS Number

171599-83-0

Registration numbers

Properties

Product Information

Salt Data