(2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C19H21Cl2N3O4 — CID 513640

IUPAC(2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(C)Nc1nc2cc3cc(Cl)c(Cl)cc3cc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21Cl2N3O4/c1-8(2)22-19-23-13-5-9-3-11(20)12(21)4-10(9)6-14(13)24(19)18-17(27)16(26)15(7-25)28-18/h3-6,8,15-18,25-27H,7H2,1-2H3,(H,22,23)/t15-,16-,17-,18-/m1/s1
InChIKeyFDNUGRXVUFPIMX-BRSBDYLESA-N
MW426.30 g/mol
LogP2.93
Rot. Bonds4

About (2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 513640) has the molecular formula C19H21Cl2N3O4 and a molecular weight of 426.30 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID513640
Molecular FormulaC19H21Cl2N3O4
Molecular Weight426.30 g/mol
Exact Mass425.09
IUPAC Name(2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(C)Nc1nc2cc3cc(Cl)c(Cl)cc3cc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21Cl2N3O4/c1-8(2)22-19-23-13-5-9-3-11(20)12(21)4-10(9)6-14(13)24(19)18-17(27)16(26)15(7-25)28-18/h3-6,8,15-18,25-27H,7H2,1-2H3,(H,22,23)/t15-,16-,17-,18-/m1/s1
InChIKeyFDNUGRXVUFPIMX-BRSBDYLESA-N
XLogP2.93
TPSA99.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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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
(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
(3R,4S,5S)-2-(hydroxymethyl)-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
CID 70022379
(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
(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
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
(3R,4S,5R)-2-[6,7-dichloro-2-(cyclopropylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875427

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (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) is (2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC(C)Nc1nc2cc3cc(Cl)c(Cl)cc3cc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is FDNUGRXVUFPIMX-BRSBDYLESA-N. The full InChI is InChI=1S/C19H21Cl2N3O4/c1-8(2)22-19-23-13-5-9-3-11(20)12(21)4-10(9)6-14(13)24(19)18-17(27)16(26)15(7-25)28-18/h3-6,8,15-18,25-27H,7H2,1-2H3,(H,22,23)/t15-,16-,17-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 426.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 513640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).