6-[1,2-dihydroxy-4-(methylamino)butyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one

C11H15N3O4 — CID 171890424

IUPAC6-[1,2-dihydroxy-4-(methylamino)butyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCNCCC(O)C(O)c1cnc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H15N3O4/c1-12-3-2-7(15)9(16)6-4-8-10(13-5-6)14-11(17)18-8/h4-5,7,9,12,15-16H,2-3H2,1H3,(H,13,14,17)
InChIKeyMNVZTXUAMVRZTO-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.48
Rot. Bonds5

About 6-[1,2-dihydroxy-4-(methylamino)butyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one

6-[1,2-dihydroxy-4-(methylamino)butyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 171890424) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 6-[1,2-dihydroxy-4-(methylamino)butyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name6-[1,2-dihydroxy-4-(methylamino)butyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID171890424
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name6-[1,2-dihydroxy-4-(methylamino)butyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCNCCC(O)C(O)c1cnc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H15N3O4/c1-12-3-2-7(15)9(16)6-4-8-10(13-5-6)14-11(17)18-8/h4-5,7,9,12,15-16H,2-3H2,1H3,(H,13,14,17)
InChIKeyMNVZTXUAMVRZTO-UHFFFAOYSA-N
XLogP-0.48
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1,2-dihydroxy-4-(methylamino)butyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 6-[1,2-dihydroxy-4-(methylamino)butyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 171890424) is 6-[1,2-dihydroxy-4-(methylamino)butyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 6-[1,2-dihydroxy-4-(methylamino)butyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 6-[1,2-dihydroxy-4-(methylamino)butyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one is CNCCC(O)C(O)c1cnc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[1,2-dihydroxy-4-(methylamino)butyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is MNVZTXUAMVRZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-12-3-2-7(15)9(16)6-4-8-10(13-5-6)14-11(17)18-8/h4-5,7,9,12,15-16H,2-3H2,1H3,(H,13,14,17).
What are the key properties of 6-[1,2-dihydroxy-4-(methylamino)butyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one?
6-[1,2-dihydroxy-4-(methylamino)butyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 253.26 g/mol, XLogP of -0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,2-dihydroxy-4-(methylamino)butyl]-3H-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 171890424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).