(2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C15H20FN3O4 — CID 139758939

IUPAC(2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(CF)Nc1nc2ccccc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H20FN3O4/c1-8(6-16)17-15-18-9-4-2-3-5-10(9)19(15)14-13(22)12(21)11(7-20)23-14/h2-5,8,11-14,20-22H,6-7H2,1H3,(H,17,18)/t8?,11-,12-,13-,14-/m0/s1
InChIKeyYJTDMHOSKDPJPO-UFJUKNMHSA-N
MW325.34 g/mol
LogP0.42
Rot. Bonds5

About (2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 139758939) has the molecular formula C15H20FN3O4 and a molecular weight of 325.34 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID139758939
Molecular FormulaC15H20FN3O4
Molecular Weight325.34 g/mol
Exact Mass325.14
IUPAC Name(2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(CF)Nc1nc2ccccc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H20FN3O4/c1-8(6-16)17-15-18-9-4-2-3-5-10(9)19(15)14-13(22)12(21)11(7-20)23-14/h2-5,8,11-14,20-22H,6-7H2,1H3,(H,17,18)/t8?,11-,12-,13-,14-/m0/s1
InChIKeyYJTDMHOSKDPJPO-UFJUKNMHSA-N
XLogP0.42
TPSA99.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol
CID 68844042
(2S,3S,4S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 126539965
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;methanol
CID 57413687
(2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 513640
(2R,3R,4S,5R)-2-[2-[[6-(furan-2-yl)-3-pyridinyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11989395
(3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875505
(3R,4S,5S)-2-(hydroxymethyl)-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
CID 70022379
(2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
CID 70022413
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 4021269
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54173322
2-[(1-methylbenzimidazol-2-yl)amino]propanoic acid
CID 83836910
1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-7-yl]oxy]propyl]piperidine-4-carboxamide
CID 11989150

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 139758939) is (2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC(CF)Nc1nc2ccccc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is YJTDMHOSKDPJPO-UFJUKNMHSA-N. The full InChI is InChI=1S/C15H20FN3O4/c1-8(6-16)17-15-18-9-4-2-3-5-10(9)19(15)14-13(22)12(21)11(7-20)23-14/h2-5,8,11-14,20-22H,6-7H2,1H3,(H,17,18)/t8?,11-,12-,13-,14-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 325.34 g/mol, XLogP of 0.42, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 139758939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).