1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5H-imidazo[4,5-c]pyridin-4-one

C11H15N3O4 — CID 156571742

IUPAC1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5H-imidazo[4,5-c]pyridin-4-one
SMILESCO[C@H](CO)C[C@@H](O)n1cnc2c(=O)[nH]ccc21
InChIInChI=1S/C11H15N3O4/c1-18-7(5-15)4-9(16)14-6-13-10-8(14)2-3-12-11(10)17/h2-3,6-7,9,15-16H,4-5H2,1H3,(H,12,17)/t7-,9+/m0/s1
InChIKeyBTATVHXXYMKCAK-IONNQARKSA-N
MW253.26 g/mol
LogP-0.39
Rot. Bonds5

About 1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5H-imidazo[4,5-c]pyridin-4-one

1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5H-imidazo[4,5-c]pyridin-4-one (PubChem CID 156571742) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5H-imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5H-imidazo[4,5-c]pyridin-4-one
PubChem CID156571742
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5H-imidazo[4,5-c]pyridin-4-one
SMILESCO[C@H](CO)C[C@@H](O)n1cnc2c(=O)[nH]ccc21
InChIInChI=1S/C11H15N3O4/c1-18-7(5-15)4-9(16)14-6-13-10-8(14)2-3-12-11(10)17/h2-3,6-7,9,15-16H,4-5H2,1H3,(H,12,17)/t7-,9+/m0/s1
InChIKeyBTATVHXXYMKCAK-IONNQARKSA-N
XLogP-0.39
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5H-imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5H-imidazo[4,5-c]pyridin-4-one (CID 156571742) is 1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5H-imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5H-imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5H-imidazo[4,5-c]pyridin-4-one is CO[C@H](CO)C[C@@H](O)n1cnc2c(=O)[nH]ccc21.
What is the InChIKey of 1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5H-imidazo[4,5-c]pyridin-4-one?
The InChIKey is BTATVHXXYMKCAK-IONNQARKSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-18-7(5-15)4-9(16)14-6-13-10-8(14)2-3-12-11(10)17/h2-3,6-7,9,15-16H,4-5H2,1H3,(H,12,17)/t7-,9+/m0/s1.
What are the key properties of 1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5H-imidazo[4,5-c]pyridin-4-one?
1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5H-imidazo[4,5-c]pyridin-4-one has a molecular weight of 253.26 g/mol, XLogP of -0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-1,4-dihydroxy-3-methoxybutyl]-5H-imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 156571742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).