(3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid

C12H13ClN2O6 — CID 118153860

IUPAC(3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid
SMILESO=C(O)C(O)[C@@H](O)[C@H](O)C(O)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C12H13ClN2O6/c13-4-1-2-5-6(3-4)15-11(14-5)9(18)7(16)8(17)10(19)12(20)21/h1-3,7-10,16-19H,(H,14,15)(H,20,21)/t7-,8-,9?,10?/m0/s1
InChIKeyPXTFDUCYDXDYBZ-DKEVHCRPSA-N
MW316.70 g/mol
LogP-0.58
Rot. Bonds5

About (3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid

(3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid (PubChem CID 118153860) has the molecular formula C12H13ClN2O6 and a molecular weight of 316.70 g/mol. Its IUPAC name is (3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid.

Molecular Properties

Compound Name(3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid
PubChem CID118153860
Molecular FormulaC12H13ClN2O6
Molecular Weight316.70 g/mol
Exact Mass316.05
IUPAC Name(3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid
SMILESO=C(O)C(O)[C@@H](O)[C@H](O)C(O)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C12H13ClN2O6/c13-4-1-2-5-6(3-4)15-11(14-5)9(18)7(16)8(17)10(19)12(20)21/h1-3,7-10,16-19H,(H,14,15)(H,20,21)/t7-,8-,9?,10?/m0/s1
InChIKeyPXTFDUCYDXDYBZ-DKEVHCRPSA-N
XLogP-0.58
TPSA146.90 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.70
LogP ≤ 5-0.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid?
The IUPAC name of (3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid (CID 118153860) is (3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid.
What is the SMILES notation for (3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid?
The canonical SMILES for (3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid is O=C(O)C(O)[C@@H](O)[C@H](O)C(O)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of (3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid?
The InChIKey is PXTFDUCYDXDYBZ-DKEVHCRPSA-N. The full InChI is InChI=1S/C12H13ClN2O6/c13-4-1-2-5-6(3-4)15-11(14-5)9(18)7(16)8(17)10(19)12(20)21/h1-3,7-10,16-19H,(H,14,15)(H,20,21)/t7-,8-,9?,10?/m0/s1.
What are the key properties of (3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid?
(3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid has a molecular weight of 316.70 g/mol, XLogP of -0.58, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid is sourced from PubChem (CID 118153860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).