Metabolite Vericiguat debenzylated metabolite

Name

Vericiguat debenzylated metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 426.388
Monoisotopic: 426.136428113

Chemical Formula

C₁₉H₁₆F₂N₈O₂

InChI Key

QZFHIXARHDBPBY-UHFFFAOYSA-N

InChI

InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)

IUPAC Name

methyl N-(4,6-diamino-2-{5-fluoro-1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-5-yl)carbamate

SMILES

COC(=O)NC1=C(N)N=C(N=C1N)C1=NN(CC2=CC=CC=C2F)C2=C1C=C(F)C=N2

Reactions

Vericiguat

Vericiguat debenzylated metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0002900000-3f7a3e4e4272477f0943
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0002900000-0cda0126e98ff60a0b77
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014l-0009000000-8d0561e230c378e190e7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0009000000-759a28bba55c9747c486
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-8916200000-f3b974d2cfb6db4b5964
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kb-0498000000-0acd99ab921299ff3b4a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0002900000-cad5cf86347b78e90271
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0009100000-c4f67b327a032d7b9c80
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0002900000-a52fbcac5ff95ed602ef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0119000000-258c36b7b5c066140163
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-9614200000-2589ac06380b5dea102a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06dj-0396000000-ce59b8a52917cf15ae50
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	193.505	predicted	DeepCCS 1.0 (2019)
[M-H]-	193.505	predicted	DeepCCS 1.0 (2019)
[M-H]-	193.505	predicted	DeepCCS 1.0 (2019)
[M-H]-	193.505	predicted	DeepCCS 1.0 (2019)
[M-H]-	193.505	predicted	DeepCCS 1.0 (2019)
[M-H]-	193.505	predicted	DeepCCS 1.0 (2019)
[M-H]-	193.505	predicted	DeepCCS 1.0 (2019)
[M-H]-	193.505	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.863	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.863	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.863	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.863	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.863	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.863	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.863	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.863	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.3329	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.3329	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.3329	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.3329	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.3329	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.3329	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.3329	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.3329	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0304849

Predicted Properties

Property	Value	Source
logP	2.99	Chemaxon
pKa (Strongest Acidic)	11.84	Chemaxon
pKa (Strongest Basic)	3.53	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	146.86 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	132.35 m³·mol^-1	Chemaxon
Polarizability	40.69 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	No	Chemaxon

Metabolite Vericiguat debenzylated metabolite

Structure for Vericiguat debenzylated metabolite

Collision Cross Sections (CCS)