2-[(5R,6S,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid

C12H17N3O6 — CID 56840986

IUPAC2-[(5R,6S,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid
SMILESCC(=O)N[C@H]1c2ncc(CC(=O)O)n2[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H17N3O6/c1-5(17)14-9-11(21)10(20)7(4-16)15-6(2-8(18)19)3-13-12(9)15/h3,7,9-11,16,20-21H,2,4H2,1H3,(H,14,17)(H,18,19)/t7-,9-,10+,11-/m1/s1
InChIKeyOBMORLCFLUTVPI-CZULRBLNSA-N
MW299.28 g/mol
LogP-2.04
Rot. Bonds4

About 2-[(5R,6S,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid

2-[(5R,6S,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid (PubChem CID 56840986) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-[(5R,6S,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5R,6S,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid
PubChem CID56840986
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name2-[(5R,6S,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid
SMILESCC(=O)N[C@H]1c2ncc(CC(=O)O)n2[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H17N3O6/c1-5(17)14-9-11(21)10(20)7(4-16)15-6(2-8(18)19)3-13-12(9)15/h3,7,9-11,16,20-21H,2,4H2,1H3,(H,14,17)(H,18,19)/t7-,9-,10+,11-/m1/s1
InChIKeyOBMORLCFLUTVPI-CZULRBLNSA-N
XLogP-2.04
TPSA144.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-2.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[(5R,6S,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R,6S,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[(5R,6S,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid (CID 56840986) is 2-[(5R,6S,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5R,6S,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[(5R,6S,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid is CC(=O)N[C@H]1c2ncc(CC(=O)O)n2[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(5R,6S,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid?
The InChIKey is OBMORLCFLUTVPI-CZULRBLNSA-N. The full InChI is InChI=1S/C12H17N3O6/c1-5(17)14-9-11(21)10(20)7(4-16)15-6(2-8(18)19)3-13-12(9)15/h3,7,9-11,16,20-21H,2,4H2,1H3,(H,14,17)(H,18,19)/t7-,9-,10+,11-/m1/s1.
What are the key properties of 2-[(5R,6S,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid?
2-[(5R,6S,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid has a molecular weight of 299.28 g/mol, XLogP of -2.04, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,6S,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetic acid is sourced from PubChem (CID 56840986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).