2-amino-N-[(2S,3R,5R)-5-(4-amino-7-fluorobenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pentanamide

C17H24FN5O4 — CID 58916096

IUPAC2-amino-N-[(2S,3R,5R)-5-(4-amino-7-fluorobenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pentanamide
SMILESCCCC(N)C(=O)N[C@@H]1C(O)[C@H](n2cnc3c(N)ccc(F)c32)O[C@@H]1CO
InChIInChI=1S/C17H24FN5O4/c1-2-3-10(20)16(26)22-13-11(6-24)27-17(15(13)25)23-7-21-12-9(19)5-4-8(18)14(12)23/h4-5,7,10-11,13,15,17,24-25H,2-3,6,19-20H2,1H3,(H,22,26)/t10?,11-,13+,15?,17-/m1/s1
InChIKeyQLJDAWLARIUDMO-GVSMZRMYSA-N
MW381.41 g/mol
LogP-0.38
Rot. Bonds6

About 2-amino-N-[(2S,3R,5R)-5-(4-amino-7-fluorobenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pentanamide

2-amino-N-[(2S,3R,5R)-5-(4-amino-7-fluorobenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pentanamide (PubChem CID 58916096) has the molecular formula C17H24FN5O4 and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-amino-N-[(2S,3R,5R)-5-(4-amino-7-fluorobenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pentanamide.

Molecular Properties

Compound Name2-amino-N-[(2S,3R,5R)-5-(4-amino-7-fluorobenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pentanamide
PubChem CID58916096
Molecular FormulaC17H24FN5O4
Molecular Weight381.41 g/mol
Exact Mass381.18
IUPAC Name2-amino-N-[(2S,3R,5R)-5-(4-amino-7-fluorobenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pentanamide
SMILESCCCC(N)C(=O)N[C@@H]1C(O)[C@H](n2cnc3c(N)ccc(F)c32)O[C@@H]1CO
InChIInChI=1S/C17H24FN5O4/c1-2-3-10(20)16(26)22-13-11(6-24)27-17(15(13)25)23-7-21-12-9(19)5-4-8(18)14(12)23/h4-5,7,10-11,13,15,17,24-25H,2-3,6,19-20H2,1H3,(H,22,26)/t10?,11-,13+,15?,17-/m1/s1
InChIKeyQLJDAWLARIUDMO-GVSMZRMYSA-N
XLogP-0.38
TPSA148.65 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(2S,4S,5R)-5-(4-amino-7-fluorobenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pentanamide
CID 59546498
2-amino-N-[(2S,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]pentanamide
CID 137061818
2-amino-N-[(2R,3S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]hexanamide
CID 59546503
2-amino-N-[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-fluoropentanamide
CID 126489267
2-amino-N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanamide;2-amino-N-[(2S,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pentanamide;N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]benzamide;N-[(2S,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-fluorobenzamide
CID 91296399
N-[(2S,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide
CID 59546483
(2S)-2-amino-N-[(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 131876900
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(carbamoylamino)hexanamide
CID 101288446
2-amino-N-[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanamide
CID 126489225
2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]hex-5-ynamide
CID 71576429
2-amino-N-[(2R,3S,5R)-2-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pentanamide
CID 59546512
(2R)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide
CID 101259169

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S,3R,5R)-5-(4-amino-7-fluorobenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pentanamide?
The IUPAC name of 2-amino-N-[(2S,3R,5R)-5-(4-amino-7-fluorobenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pentanamide (CID 58916096) is 2-amino-N-[(2S,3R,5R)-5-(4-amino-7-fluorobenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pentanamide.
What is the SMILES notation for 2-amino-N-[(2S,3R,5R)-5-(4-amino-7-fluorobenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pentanamide?
The canonical SMILES for 2-amino-N-[(2S,3R,5R)-5-(4-amino-7-fluorobenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pentanamide is CCCC(N)C(=O)N[C@@H]1C(O)[C@H](n2cnc3c(N)ccc(F)c32)O[C@@H]1CO.
What is the InChIKey of 2-amino-N-[(2S,3R,5R)-5-(4-amino-7-fluorobenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pentanamide?
The InChIKey is QLJDAWLARIUDMO-GVSMZRMYSA-N. The full InChI is InChI=1S/C17H24FN5O4/c1-2-3-10(20)16(26)22-13-11(6-24)27-17(15(13)25)23-7-21-12-9(19)5-4-8(18)14(12)23/h4-5,7,10-11,13,15,17,24-25H,2-3,6,19-20H2,1H3,(H,22,26)/t10?,11-,13+,15?,17-/m1/s1.
What are the key properties of 2-amino-N-[(2S,3R,5R)-5-(4-amino-7-fluorobenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pentanamide?
2-amino-N-[(2S,3R,5R)-5-(4-amino-7-fluorobenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pentanamide has a molecular weight of 381.41 g/mol, XLogP of -0.38, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2S,3R,5R)-5-(4-amino-7-fluorobenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pentanamide is sourced from PubChem (CID 58916096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).