(2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol

C15H19Cl2N3O3 — CID 57068586

IUPAC(2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol
SMILESCC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)C[C@@H]1O
InChIInChI=1S/C15H19Cl2N3O3/c1-7(2)18-15-19-11-4-9(16)10(17)5-12(11)20(15)14-13(22)3-8(6-21)23-14/h4-5,7-8,13-14,21-22H,3,6H2,1-2H3,(H,18,19)/t8-,13+,14+/m1/s1
InChIKeyVKSOUHCPQNAGBJ-ULOPGQLASA-N
MW360.24 g/mol
LogP2.80
Rot. Bonds4

About (2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol

(2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 57068586) has the molecular formula C15H19Cl2N3O3 and a molecular weight of 360.24 g/mol. Its IUPAC name is (2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol
PubChem CID57068586
Molecular FormulaC15H19Cl2N3O3
Molecular Weight360.24 g/mol
Exact Mass359.08
IUPAC Name(2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol
SMILESCC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)C[C@@H]1O
InChIInChI=1S/C15H19Cl2N3O3/c1-7(2)18-15-19-11-4-9(16)10(17)5-12(11)20(15)14-13(22)3-8(6-21)23-14/h4-5,7-8,13-14,21-22H,3,6H2,1-2H3,(H,18,19)/t8-,13+,14+/m1/s1
InChIKeyVKSOUHCPQNAGBJ-ULOPGQLASA-N
XLogP2.80
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol (CID 57068586) is (2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol is CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)C[C@@H]1O.
What is the InChIKey of (2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is VKSOUHCPQNAGBJ-ULOPGQLASA-N. The full InChI is InChI=1S/C15H19Cl2N3O3/c1-7(2)18-15-19-11-4-9(16)10(17)5-12(11)20(15)14-13(22)3-8(6-21)23-14/h4-5,7-8,13-14,21-22H,3,6H2,1-2H3,(H,18,19)/t8-,13+,14+/m1/s1.
What are the key properties of (2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol?
(2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 360.24 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 57068586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).