(2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H23Cl2N3O4 — CID 54173322

IUPAC(2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@@H]1O[C@H](n2c(NC3CCCCC3)nc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H23Cl2N3O4/c19-10-6-12-13(7-11(10)20)23(17-16(26)15(25)14(8-24)27-17)18(22-12)21-9-4-2-1-3-5-9/h6-7,9,14-17,24-26H,1-5,8H2,(H,21,22)/t14-,15-,16-,17-/m0/s1
InChIKeyOWNOFXGPKXHTFX-QAETUUGQSA-N
MW416.31 g/mol
LogP2.70
Rot. Bonds4

About (2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 54173322) has the molecular formula C18H23Cl2N3O4 and a molecular weight of 416.31 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID54173322
Molecular FormulaC18H23Cl2N3O4
Molecular Weight416.31 g/mol
Exact Mass415.11
IUPAC Name(2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@@H]1O[C@H](n2c(NC3CCCCC3)nc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H23Cl2N3O4/c19-10-6-12-13(7-11(10)20)23(17-16(26)15(25)14(8-24)27-17)18(22-12)21-9-4-2-1-3-5-9/h6-7,9,14-17,24-26H,1-5,8H2,(H,21,22)/t14-,15-,16-,17-/m0/s1
InChIKeyOWNOFXGPKXHTFX-QAETUUGQSA-N
XLogP2.70
TPSA99.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S,4S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 126539965
(2R,3S,5R)-5-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 101029688
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;methanol
CID 57413687
(3R,4S,5R)-2-[6,7-dichloro-2-(cyclopropylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875427
(1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 57177117
(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
trans-(1S,2S)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]cyclohexan-1-ol
CID 70144086
acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 21146654
(2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
CID 70022413
(1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 56623294
(2S,3S,4S,5R)-2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 3058094
(2S,3S,4R)-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 46876948

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 54173322) is (2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@@H]1O[C@H](n2c(NC3CCCCC3)nc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is OWNOFXGPKXHTFX-QAETUUGQSA-N. The full InChI is InChI=1S/C18H23Cl2N3O4/c19-10-6-12-13(7-11(10)20)23(17-16(26)15(25)14(8-24)27-17)18(22-12)21-9-4-2-1-3-5-9/h6-7,9,14-17,24-26H,1-5,8H2,(H,21,22)/t14-,15-,16-,17-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 416.31 g/mol, XLogP of 2.70, 4 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-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 54173322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).