Metabolite Avanafil metabolite M16

Name

Avanafil metabolite M16

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2W6HE7B39T

CAS number

Not Available

Weight

Average: 515.96
Monoisotopic: 515.1683947

Chemical Formula

C₂₃H₂₆ClN₇O₅

InChI Key

PRFBRQCNRFBCHL-HNNXBMFYSA-N

InChI

InChI=1S/C23H26ClN7O5/c1-36-18-5-3-14(9-17(18)24)10-27-21-16(22(35)28-12-19-25-7-2-8-26-19)11-29-23(31-21)30-15(13-32)4-6-20(33)34/h2-3,5,7-9,11,15,32H,4,6,10,12-13H2,1H3,(H,28,35)(H,33,34)(H2,27,29,30,31)/t15-/m0/s1

IUPAC Name

(4S)-4-[(4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-5-{[(pyrimidin-2-yl)methyl]carbamoyl}pyrimidin-2-yl)amino]-5-hydroxypentanoic acid

SMILES

COC1=C(Cl)C=C(CNC2=C(C=NC(N[C@H](CO)CCC(O)=O)=N2)C(=O)NCC2=NC=CC=N2)C=C1

Reactions

Avanafil

Avanafil metabolite M4
- Avanafil metabolite M4
  
  Avanafil metabolite M16

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01vn-0001920000-fb7e00eaef6590b106dc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-0000690000-2d1a4dfd3586e0a2ded9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f6t-1002900000-7d28e076fb2c527ee0bb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0odm-0023900000-50e127e31926e03882b3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-054o-1924310000-c7f7a2a3686fd3ea7c9e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-5294210000-6d215245caccea657124

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	208.57591	predicted	DeepCCS 1.0 (2019)
[M+H]+	210.97147	predicted	DeepCCS 1.0 (2019)
[M+Na]+	216.88399	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 58781407

Predicted Properties

Property	Value	Source
logP	0.1	Chemaxon
pKa (Strongest Acidic)	3.52	Chemaxon
pKa (Strongest Basic)	5.74	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	171.48 Å²	Chemaxon
Rotatable Bond Count	13	Chemaxon
Refractivity	135.51 m³·mol^-1	Chemaxon
Polarizability	52.45 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Avanafil metabolite M16

Structure for Avanafil metabolite M16

Collision Cross Sections (CCS)