Metabolite N-Desmethyl sildenafil (UK-103,320)

Name

N-Desmethyl sildenafil (UK-103,320)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

L6WO34R9YG

CAS number

Not Available

Weight

Average: 460.55
Monoisotopic: 460.189274104

Chemical Formula

C₂₁H₂₈N₆O₄S

InChI Key

UZTKBZXHEOVDRL-UHFFFAOYSA-N

InChI

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

IUPAC Name

5-[2-ethoxy-5-(piperazine-1-sulfonyl)phenyl]-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one

SMILES

CCCC1=NN(C)C2=C1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCNCC1

Reactions

Sildenafil

N-Desmethyl sildenafil (UK-103,320)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-06su-9003200000-8c16e5a5f7c9fd1beeec
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0001900000-a20c2223a6fd1f9a9e31
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000900000-4c4ecc0ecb8c4e6b1255
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0000900000-08f091a7fa6ec841a246
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0011900000-5a6bebd100d729350b15
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-4112900000-e2af3a4aa3c9a0bb75dc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-3112900000-509a29c0e3fda1485f4a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	224.8940051	predicted	DarkChem Lite v0.1.0
[M-H]-	225.4910051	predicted	DarkChem Lite v0.1.0
[M-H]-	203.39636	predicted	DeepCCS 1.0 (2019)
[M+H]+	224.8642051	predicted	DarkChem Lite v0.1.0
[M+H]+	225.9084051	predicted	DarkChem Lite v0.1.0
[M+H]+	205.79193	predicted	DeepCCS 1.0 (2019)
[M+Na]+	224.7313051	predicted	DarkChem Lite v0.1.0
[M+Na]+	225.4195051	predicted	DarkChem Lite v0.1.0
[M+Na]+	211.79356	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060932
ChemSpider: 4932278
BindingDB: 50287543
ChEMBL: CHEMBL910
ZINC: ZINC000021981371

Predicted Properties

Property	Value	Source
Water Solubility	0.419 mg/mL	ALOGPS
logP	1.78	ALOGPS
logP	1.49	Chemaxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.14	Chemaxon
pKa (Strongest Basic)	7.16	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	117.92 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	134.15 m³·mol^-1	Chemaxon
Polarizability	48.96 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite N-Desmethyl sildenafil (UK-103,320)

Structure for N-Desmethyl sildenafil (UK-103,320)

Collision Cross Sections (CCS)