methyl (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate

C10H14N2O6 — CID 11311447

IUPACmethyl (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate
SMILESCOC(=O)c1cn2c(n1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO
InChIInChI=1S/C10H14N2O6/c1-18-10(17)4-2-12-5(3-13)6(14)7(15)8(16)9(12)11-4/h2,5-8,13-16H,3H2,1H3/t5-,6-,7+,8+/m1/s1
InChIKeyLJYCTHOGEIUQFM-NGJRWZKOSA-N
MW258.23 g/mol
LogP-2.03
Rot. Bonds2

About methyl (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate

methyl (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 11311447) has the molecular formula C10H14N2O6 and a molecular weight of 258.23 g/mol. Its IUPAC name is methyl (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate
PubChem CID11311447
Molecular FormulaC10H14N2O6
Molecular Weight258.23 g/mol
Exact Mass258.09
IUPAC Namemethyl (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate
SMILESCOC(=O)c1cn2c(n1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO
InChIInChI=1S/C10H14N2O6/c1-18-10(17)4-2-12-5(3-13)6(14)7(15)8(16)9(12)11-4/h2,5-8,13-16H,3H2,1H3/t5-,6-,7+,8+/m1/s1
InChIKeyLJYCTHOGEIUQFM-NGJRWZKOSA-N
XLogP-2.03
TPSA125.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-2.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of methyl (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate (CID 11311447) is methyl (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for methyl (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for methyl (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate is COC(=O)c1cn2c(n1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO.
What is the InChIKey of methyl (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is LJYCTHOGEIUQFM-NGJRWZKOSA-N. The full InChI is InChI=1S/C10H14N2O6/c1-18-10(17)4-2-12-5(3-13)6(14)7(15)8(16)9(12)11-4/h2,5-8,13-16H,3H2,1H3/t5-,6-,7+,8+/m1/s1.
What are the key properties of methyl (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate?
methyl (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 258.23 g/mol, XLogP of -2.03, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 11311447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).