methyl 2-[(6S,7R)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetate

C13H19N3O6 — CID 59272884

IUPACmethyl 2-[(6S,7R)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetate
SMILESCOC(=O)Cc1cn2c(n1)C(NC(C)=O)[C@@H](O)[C@@H](O)C2CO
InChIInChI=1S/C13H19N3O6/c1-6(18)14-10-12(21)11(20)8(5-17)16-4-7(15-13(10)16)3-9(19)22-2/h4,8,10-12,17,20-21H,3,5H2,1-2H3,(H,14,18)/t8?,10?,11-,12+/m0/s1
InChIKeyREXZSGJIHHQJCU-YRVPGANGSA-N
MW313.31 g/mol
LogP-1.96
Rot. Bonds4

About methyl 2-[(6S,7R)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetate

methyl 2-[(6S,7R)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetate (PubChem CID 59272884) has the molecular formula C13H19N3O6 and a molecular weight of 313.31 g/mol. Its IUPAC name is methyl 2-[(6S,7R)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6S,7R)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetate
PubChem CID59272884
Molecular FormulaC13H19N3O6
Molecular Weight313.31 g/mol
Exact Mass313.13
IUPAC Namemethyl 2-[(6S,7R)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetate
SMILESCOC(=O)Cc1cn2c(n1)C(NC(C)=O)[C@@H](O)[C@@H](O)C2CO
InChIInChI=1S/C13H19N3O6/c1-6(18)14-10-12(21)11(20)8(5-17)16-4-7(15-13(10)16)3-9(19)22-2/h4,8,10-12,17,20-21H,3,5H2,1-2H3,(H,14,18)/t8?,10?,11-,12+/m0/s1
InChIKeyREXZSGJIHHQJCU-YRVPGANGSA-N
XLogP-1.96
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-1.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(6S,7R)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6S,7R)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetate?
The IUPAC name of methyl 2-[(6S,7R)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetate (CID 59272884) is methyl 2-[(6S,7R)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(6S,7R)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetate?
The canonical SMILES for methyl 2-[(6S,7R)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetate is COC(=O)Cc1cn2c(n1)C(NC(C)=O)[C@@H](O)[C@@H](O)C2CO.
What is the InChIKey of methyl 2-[(6S,7R)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetate?
The InChIKey is REXZSGJIHHQJCU-YRVPGANGSA-N. The full InChI is InChI=1S/C13H19N3O6/c1-6(18)14-10-12(21)11(20)8(5-17)16-4-7(15-13(10)16)3-9(19)22-2/h4,8,10-12,17,20-21H,3,5H2,1-2H3,(H,14,18)/t8?,10?,11-,12+/m0/s1.
What are the key properties of methyl 2-[(6S,7R)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetate?
methyl 2-[(6S,7R)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetate has a molecular weight of 313.31 g/mol, XLogP of -1.96, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6S,7R)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetate is sourced from PubChem (CID 59272884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).