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

C15H18Cl3N3O4 — CID 70022379

IUPAC(3R,4S,5S)-2-(hydroxymethyl)-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
SMILESCC(C)Nc1nc2c(Cl)c(Cl)c(Cl)cc2n1[C@H]1OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H18Cl3N3O4/c1-5(2)19-15-20-11-7(3-6(16)9(17)10(11)18)21(15)14-13(24)12(23)8(4-22)25-14/h3,5,8,12-14,22-24H,4H2,1-2H3,(H,19,20)/t8?,12-,13-,14-/m0/s1
InChIKeyYJZSOQRJUHPBRJ-WJAXLFQTSA-N
MW410.69 g/mol
LogP2.43
Rot. Bonds4

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

(3R,4S,5S)-2-(hydroxymethyl)-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol (PubChem CID 70022379) has the molecular formula C15H18Cl3N3O4 and a molecular weight of 410.69 g/mol. Its IUPAC name is (3R,4S,5S)-2-(hydroxymethyl)-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5S)-2-(hydroxymethyl)-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
PubChem CID70022379
Molecular FormulaC15H18Cl3N3O4
Molecular Weight410.69 g/mol
Exact Mass409.04
IUPAC Name(3R,4S,5S)-2-(hydroxymethyl)-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
SMILESCC(C)Nc1nc2c(Cl)c(Cl)c(Cl)cc2n1[C@H]1OC(CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H18Cl3N3O4/c1-5(2)19-15-20-11-7(3-6(16)9(17)10(11)18)21(15)14-13(24)12(23)8(4-22)25-14/h3,5,8,12-14,22-24H,4H2,1-2H3,(H,19,20)/t8?,12-,13-,14-/m0/s1
InChIKeyYJZSOQRJUHPBRJ-WJAXLFQTSA-N
XLogP2.43
TPSA99.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.69
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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
(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
(2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
CID 70022413
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate
CID 57025849
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54173322
(2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 57068586
[(3S,4S,5S)-4-acetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-3-yl] acetate
CID 10528131
(2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol
CID 57077923
acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 21146654
(2S,3S,4R,5S)-2-[2-(1-fluoropropan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 139758939

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-(hydroxymethyl)-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol?
The IUPAC name of (3R,4S,5S)-2-(hydroxymethyl)-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol (CID 70022379) is (3R,4S,5S)-2-(hydroxymethyl)-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5S)-2-(hydroxymethyl)-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5S)-2-(hydroxymethyl)-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol is CC(C)Nc1nc2c(Cl)c(Cl)c(Cl)cc2n1[C@H]1OC(CO)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S)-2-(hydroxymethyl)-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol?
The InChIKey is YJZSOQRJUHPBRJ-WJAXLFQTSA-N. The full InChI is InChI=1S/C15H18Cl3N3O4/c1-5(2)19-15-20-11-7(3-6(16)9(17)10(11)18)21(15)14-13(24)12(23)8(4-22)25-14/h3,5,8,12-14,22-24H,4H2,1-2H3,(H,19,20)/t8?,12-,13-,14-/m0/s1.
What are the key properties of (3R,4S,5S)-2-(hydroxymethyl)-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol?
(3R,4S,5S)-2-(hydroxymethyl)-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol has a molecular weight of 410.69 g/mol, XLogP of 2.43, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-(hydroxymethyl)-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol is sourced from PubChem (CID 70022379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).