(2S,3R,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-benzimidazol-4-yl)oxolane-3,4-diol

C12H11Cl3N2O4 — CID 67566039

IUPAC(2S,3R,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-benzimidazol-4-yl)oxolane-3,4-diol
SMILESOC[C@@H]1O[C@@H](c2c(Cl)c(Cl)cc3[nH]c(Cl)nc23)[C@H](O)[C@H]1O
InChIInChI=1S/C12H11Cl3N2O4/c13-3-1-4-8(17-12(15)16-4)6(7(3)14)11-10(20)9(19)5(2-18)21-11/h1,5,9-11,18-20H,2H2,(H,16,17)/t5-,9-,10+,11-/m0/s1
InChIKeyKCKREDGMKMJBPP-WKUSDXNWSA-N
MW353.59 g/mol
LogP1.68
Rot. Bonds2

About (2S,3R,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-benzimidazol-4-yl)oxolane-3,4-diol

(2S,3R,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-benzimidazol-4-yl)oxolane-3,4-diol (PubChem CID 67566039) has the molecular formula C12H11Cl3N2O4 and a molecular weight of 353.59 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-benzimidazol-4-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-benzimidazol-4-yl)oxolane-3,4-diol
PubChem CID67566039
Molecular FormulaC12H11Cl3N2O4
Molecular Weight353.59 g/mol
Exact Mass351.98
IUPAC Name(2S,3R,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-benzimidazol-4-yl)oxolane-3,4-diol
SMILESOC[C@@H]1O[C@@H](c2c(Cl)c(Cl)cc3[nH]c(Cl)nc23)[C@H](O)[C@H]1O
InChIInChI=1S/C12H11Cl3N2O4/c13-3-1-4-8(17-12(15)16-4)6(7(3)14)11-10(20)9(19)5(2-18)21-11/h1,5,9-11,18-20H,2H2,(H,16,17)/t5-,9-,10+,11-/m0/s1
InChIKeyKCKREDGMKMJBPP-WKUSDXNWSA-N
XLogP1.68
TPSA98.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.59
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-benzimidazol-4-yl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-benzimidazol-4-yl)oxolane-3,4-diol (CID 67566039) is (2S,3R,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-benzimidazol-4-yl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-benzimidazol-4-yl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-benzimidazol-4-yl)oxolane-3,4-diol is OC[C@@H]1O[C@@H](c2c(Cl)c(Cl)cc3[nH]c(Cl)nc23)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-benzimidazol-4-yl)oxolane-3,4-diol?
The InChIKey is KCKREDGMKMJBPP-WKUSDXNWSA-N. The full InChI is InChI=1S/C12H11Cl3N2O4/c13-3-1-4-8(17-12(15)16-4)6(7(3)14)11-10(20)9(19)5(2-18)21-11/h1,5,9-11,18-20H,2H2,(H,16,17)/t5-,9-,10+,11-/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-benzimidazol-4-yl)oxolane-3,4-diol?
(2S,3R,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-benzimidazol-4-yl)oxolane-3,4-diol has a molecular weight of 353.59 g/mol, XLogP of 1.68, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(hydroxymethyl)-5-(2,5,6-trichloro-1H-benzimidazol-4-yl)oxolane-3,4-diol is sourced from PubChem (CID 67566039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).