(1R,2S)-1,2-bis(6-amino-1H-benzimidazol-2-yl)ethane-1,2-diol

C16H16N6O2 — CID 765476

IUPAC(1R,2S)-1,2-bis(6-amino-1H-benzimidazol-2-yl)ethane-1,2-diol
SMILESNc1ccc2nc([C@@H](O)[C@@H](O)c3nc4ccc(N)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H16N6O2/c17-7-1-3-9-11(5-7)21-15(19-9)13(23)14(24)16-20-10-4-2-8(18)6-12(10)22-16/h1-6,13-14,23-24H,17-18H2,(H,19,21)(H,20,22)/t13-,14+
InChIKeyAMCLDAPTSDAGKG-OKILXGFUSA-N
MW324.34 g/mol
LogP1.37
Rot. Bonds3

About (1R,2S)-1,2-bis(6-amino-1H-benzimidazol-2-yl)ethane-1,2-diol

(1R,2S)-1,2-bis(6-amino-1H-benzimidazol-2-yl)ethane-1,2-diol (PubChem CID 765476) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is (1R,2S)-1,2-bis(6-amino-1H-benzimidazol-2-yl)ethane-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-1,2-bis(6-amino-1H-benzimidazol-2-yl)ethane-1,2-diol
PubChem CID765476
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name(1R,2S)-1,2-bis(6-amino-1H-benzimidazol-2-yl)ethane-1,2-diol
SMILESNc1ccc2nc([C@@H](O)[C@@H](O)c3nc4ccc(N)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H16N6O2/c17-7-1-3-9-11(5-7)21-15(19-9)13(23)14(24)16-20-10-4-2-8(18)6-12(10)22-16/h1-6,13-14,23-24H,17-18H2,(H,19,21)(H,20,22)/t13-,14+
InChIKeyAMCLDAPTSDAGKG-OKILXGFUSA-N
XLogP1.37
TPSA149.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.34
LogP ≤ 51.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(6-amino-1H-benzimidazol-2-yl)ethanol
CID 41455600
(1R,2R)-1,2-bis(6-methyl-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 1090298
1,2-bis(6-methyl-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 653921
(1S,2S)-1,2-bis(6-fluoro-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 6927588
2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile
CID 6927993
2-heptan-3-yl-3H-benzimidazol-5-amine
CID 43125587
(2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118151410
(1S,2R,3R)-1-(6-fluoro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118128981
(1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 72947841
(1R,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118153866
4-(6-amino-1H-benzimidazol-2-yl)butan-2-ol;dihydrochloride
CID 45156250
(3S)-1-(6-bromo-1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol
CID 163787245

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1,2-bis(6-amino-1H-benzimidazol-2-yl)ethane-1,2-diol?
The IUPAC name of (1R,2S)-1,2-bis(6-amino-1H-benzimidazol-2-yl)ethane-1,2-diol (CID 765476) is (1R,2S)-1,2-bis(6-amino-1H-benzimidazol-2-yl)ethane-1,2-diol.
What is the SMILES notation for (1R,2S)-1,2-bis(6-amino-1H-benzimidazol-2-yl)ethane-1,2-diol?
The canonical SMILES for (1R,2S)-1,2-bis(6-amino-1H-benzimidazol-2-yl)ethane-1,2-diol is Nc1ccc2nc([C@@H](O)[C@@H](O)c3nc4ccc(N)cc4[nH]3)[nH]c2c1.
What is the InChIKey of (1R,2S)-1,2-bis(6-amino-1H-benzimidazol-2-yl)ethane-1,2-diol?
The InChIKey is AMCLDAPTSDAGKG-OKILXGFUSA-N. The full InChI is InChI=1S/C16H16N6O2/c17-7-1-3-9-11(5-7)21-15(19-9)13(23)14(24)16-20-10-4-2-8(18)6-12(10)22-16/h1-6,13-14,23-24H,17-18H2,(H,19,21)(H,20,22)/t13-,14+.
What are the key properties of (1R,2S)-1,2-bis(6-amino-1H-benzimidazol-2-yl)ethane-1,2-diol?
(1R,2S)-1,2-bis(6-amino-1H-benzimidazol-2-yl)ethane-1,2-diol has a molecular weight of 324.34 g/mol, XLogP of 1.37, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1,2-bis(6-amino-1H-benzimidazol-2-yl)ethane-1,2-diol is sourced from PubChem (CID 765476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).