(1S,2R,3S,4S)-1-(hydroxymethyl)-8-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-2,3,4-triol

C13H16N2O4 — CID 102168861

IUPAC(1S,2R,3S,4S)-1-(hydroxymethyl)-8-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-2,3,4-triol
SMILESCc1ccc2nc3n(c2c1)[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O
InChIInChI=1S/C13H16N2O4/c1-6-2-3-7-8(4-6)15-9(5-16)10(17)11(18)12(19)13(15)14-7/h2-4,9-12,16-19H,5H2,1H3/t9-,10+,11-,12+/m0/s1
InChIKeySFOIZDYSLKDJRJ-WHOHXGKFSA-N
MW264.28 g/mol
LogP-0.35
Rot. Bonds1

About (1S,2R,3S,4S)-1-(hydroxymethyl)-8-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-2,3,4-triol

(1S,2R,3S,4S)-1-(hydroxymethyl)-8-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-2,3,4-triol (PubChem CID 102168861) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (1S,2R,3S,4S)-1-(hydroxymethyl)-8-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-2,3,4-triol.

Molecular Properties

Compound Name(1S,2R,3S,4S)-1-(hydroxymethyl)-8-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-2,3,4-triol
PubChem CID102168861
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(1S,2R,3S,4S)-1-(hydroxymethyl)-8-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-2,3,4-triol
SMILESCc1ccc2nc3n(c2c1)[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O
InChIInChI=1S/C13H16N2O4/c1-6-2-3-7-8(4-6)15-9(5-16)10(17)11(18)12(19)13(15)14-7/h2-4,9-12,16-19H,5H2,1H3/t9-,10+,11-,12+/m0/s1
InChIKeySFOIZDYSLKDJRJ-WHOHXGKFSA-N
XLogP-0.35
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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[6-methyl-1-(2-methylpropyl)benzimidazol-2-yl]methanol
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(7-methyl-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate;hydrobromide
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1-hydroxy-6-methylbenzimidazole-2-carbonitrile
CID 14062537
(1-cyclopropyl-6-methylbenzimidazol-2-yl)hydrazine
CID 115059619
2-(chloromethyl)-1-cyclobutyl-5-methylbenzimidazole
CID 62413831
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2-(chloromethyl)-6-methyl-1-(thiolan-3-yl)benzimidazole
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2-(2,6-dimethylbenzimidazol-1-yl)acetic acid
CID 84777822

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-1-(hydroxymethyl)-8-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-2,3,4-triol?
The IUPAC name of (1S,2R,3S,4S)-1-(hydroxymethyl)-8-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-2,3,4-triol (CID 102168861) is (1S,2R,3S,4S)-1-(hydroxymethyl)-8-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-2,3,4-triol.
What is the SMILES notation for (1S,2R,3S,4S)-1-(hydroxymethyl)-8-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-2,3,4-triol?
The canonical SMILES for (1S,2R,3S,4S)-1-(hydroxymethyl)-8-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-2,3,4-triol is Cc1ccc2nc3n(c2c1)[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O.
What is the InChIKey of (1S,2R,3S,4S)-1-(hydroxymethyl)-8-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-2,3,4-triol?
The InChIKey is SFOIZDYSLKDJRJ-WHOHXGKFSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-6-2-3-7-8(4-6)15-9(5-16)10(17)11(18)12(19)13(15)14-7/h2-4,9-12,16-19H,5H2,1H3/t9-,10+,11-,12+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-1-(hydroxymethyl)-8-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-2,3,4-triol?
(1S,2R,3S,4S)-1-(hydroxymethyl)-8-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-2,3,4-triol has a molecular weight of 264.28 g/mol, XLogP of -0.35, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-1-(hydroxymethyl)-8-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-2,3,4-triol is sourced from PubChem (CID 102168861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).