nitrosoprodenafil|2-[(5-{5-[(2,6-dimethylpiperidin-4-yl)sulfonyl]-2-ethoxyphenyl}-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)oxy]-N-methyl-N-nitroso-1,3-thiazol-5-amine|Nitrosoprodenafil

General Information

Structure

Molecular Formula

C₂₈H₃₆N₈O₅S₂

Molecular Mass

628.76604

Exact Mass

628.22500829

Charge

InChI

InChI=1S/C28H36N8O5S2/c1-7-9-21-24-25(36(6)33-21)27(41-28-29-15-23(42-28)35(5)34-37)32-26(31-24)20-14-18(10-11-22(20)40-8-2)43(38,39)19-12-16(3)30-17(4)13-19/h10-11,14-17,19,30H,7-9,12-13H2,1-6H3

InChIKey

BNIFBESUYAAZKT-UHFFFAOYSA-N

Canonic Smiles

CCCc1nn(c2c1nc(nc2Oc1ncc(s1)N(N=O)C)c1cc(ccc1OCC)S(=O)(=O)C1CC(C)NC(C1)C)C

Isomeric Smiles

CCCc1nn(C)c2c1nc(nc2Oc1ncc(N(C)N=O)s1)c1cc(ccc1OCC)S(=O)(=O)C1CC(C)NC(C)C1

Calculated Properties

JChem

Acid pKa

19.69374

H Acceptors

H Donor

LogD (pH = 5.5)

1.0325336

LogD (pH = 7.4)

2.387768

Log P

4.2591014

Molar Refractivity

185.0213

Polarizability

64.7444

Polar Surface Area

153.79

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

nitrosoprodenafil

IUPAC name

2-[(5-{5-[(2,6-dimethylpiperidin-4-yl)sulfonyl]-2-ethoxyphenyl}-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)oxy]-N-methyl-N-nitroso-1,3-thiazol-5-amine

Synonyms

Nitrosoprodenafil

Names and Identifiers

Registration numbers

Wikipedia Title

Nitrosoprodenafil

PubChem CID

71308247

PubChem SID

162222934

Registration numbers

Properties