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

C12H17N3O6 — CID 10086093

IUPAC2-[8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetic acid
SMILESCC(=O)NC1c2nc(CC(=O)O)cn2C(CO)C(O)C1O
InChIInChI=1S/C12H17N3O6/c1-5(17)13-9-11(21)10(20)7(4-16)15-3-6(2-8(18)19)14-12(9)15/h3,7,9-11,16,20-21H,2,4H2,1H3,(H,13,17)(H,18,19)
InChIKeyXPJWMTPRJTUTBX-UHFFFAOYSA-N
MW299.28 g/mol
LogP-2.04
Rot. Bonds4

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

2-[8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetic acid (PubChem CID 10086093) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-[8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetic acid
PubChem CID10086093
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name2-[8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetic acid
SMILESCC(=O)NC1c2nc(CC(=O)O)cn2C(CO)C(O)C1O
InChIInChI=1S/C12H17N3O6/c1-5(17)13-9-11(21)10(20)7(4-16)15-3-6(2-8(18)19)14-12(9)15/h3,7,9-11,16,20-21H,2,4H2,1H3,(H,13,17)(H,18,19)
InChIKeyXPJWMTPRJTUTBX-UHFFFAOYSA-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

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Related Compounds

2-((5R,6S,7R,8S)-8-acetamido-6,7-dihydroxy-5-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)acetic acid
CID 10266740
2-((5R,6R,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)acetic acid
CID 24808481
Nagstatine
CID 56840986
methyl 2-[(5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetate
CID 11254281
2-[(5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetic acid
CID 11402658
Nagstatin
CID 102209473
Imidazo(1,2-a)pyridine-3-acetic acid, 8-(acetylamino)-5,6,7,8-tetrahydro-6,7-dihydroxy-5-(hydroxymethyl)-
CID 130905
(5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-(2-methoxy-2-oxoethyl)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium
CID 49867035
(5R,6R,7S,8S)-2-(carboxymethyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium
CID 49867037
N-[(6S,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2-propyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]-2-methylpropanamide
CID 59272876
N-[(6S,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2-propyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]propanamide
CID 59272883
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

Frequently Asked Questions

What is the IUPAC name of 2-[8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetic acid?
The IUPAC name of 2-[8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetic acid (CID 10086093) is 2-[8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetic acid.
What is the SMILES notation for 2-[8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetic acid?
The canonical SMILES for 2-[8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetic acid is CC(=O)NC1c2nc(CC(=O)O)cn2C(CO)C(O)C1O.
What is the InChIKey of 2-[8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetic acid?
The InChIKey is XPJWMTPRJTUTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O6/c1-5(17)13-9-11(21)10(20)7(4-16)15-3-6(2-8(18)19)14-12(9)15/h3,7,9-11,16,20-21H,2,4H2,1H3,(H,13,17)(H,18,19).
What are the key properties of 2-[8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetic acid?
2-[8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-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-[8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]acetic acid is sourced from PubChem (CID 10086093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).