(2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol

C15H18Cl3N3O3 — CID 70022413

IUPAC(2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
SMILESCC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CCl)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H18Cl3N3O3/c1-6(2)19-15-20-9-3-7(17)8(18)4-10(9)21(15)14-13(23)12(22)11(5-16)24-14/h3-4,6,11-14,22-23H,5H2,1-2H3,(H,19,20)/t11-,12-,13-,14-/m0/s1
InChIKeyMAJUZBSNBQOBKK-XUXIUFHCSA-N
MW394.69 g/mol
LogP3.02
Rot. Bonds4

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

(2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol (PubChem CID 70022413) has the molecular formula C15H18Cl3N3O3 and a molecular weight of 394.69 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
PubChem CID70022413
Molecular FormulaC15H18Cl3N3O3
Molecular Weight394.69 g/mol
Exact Mass393.04
IUPAC Name(2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
SMILESCC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CCl)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H18Cl3N3O3/c1-6(2)19-15-20-9-3-7(17)8(18)4-10(9)21(15)14-13(23)12(22)11(5-16)24-14/h3-4,6,11-14,22-23H,5H2,1-2H3,(H,19,20)/t11-,12-,13-,14-/m0/s1
InChIKeyMAJUZBSNBQOBKK-XUXIUFHCSA-N
XLogP3.02
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.69
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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
(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
(2S,3S,4R)-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 46876948
(2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 57068586
(2S,3S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
CID 121432233
(2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol
CID 57077923
(2R,3R,4S,5R)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-4-fluoro-2-methyloxolan-3-ol
CID 70179492
(3R,4S,5S)-2-(hydroxymethyl)-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
CID 70022379
(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
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54173322
(1R,2S,4R)-4-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]cyclohexane-1,2-diol
CID 70145486

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol (CID 70022413) is (2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol is CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CCl)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol?
The InChIKey is MAJUZBSNBQOBKK-XUXIUFHCSA-N. The full InChI is InChI=1S/C15H18Cl3N3O3/c1-6(2)19-15-20-9-3-7(17)8(18)4-10(9)21(15)14-13(23)12(22)11(5-16)24-14/h3-4,6,11-14,22-23H,5H2,1-2H3,(H,19,20)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol has a molecular weight of 394.69 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol is sourced from PubChem (CID 70022413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).