(5R,6R,7S,8R,8aS)-1-(3-aminopropyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione

C11H19N3O6 — CID 155902415

IUPAC(5R,6R,7S,8R,8aS)-1-(3-aminopropyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione
SMILESNCCCN1C(=O)C(=O)N2[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/C11H19N3O6/c12-2-1-3-13-9-8(18)7(17)6(16)5(4-15)14(9)11(20)10(13)19/h5-9,15-18H,1-4,12H2/t5-,6-,7+,8+,9+/m1/s1
InChIKeyZBLUWPMAVXXBPX-DFTQBPQZSA-N
MW289.29 g/mol
LogP-4.21
Rot. Bonds4

About (5R,6R,7S,8R,8aS)-1-(3-aminopropyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione

(5R,6R,7S,8R,8aS)-1-(3-aminopropyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione (PubChem CID 155902415) has the molecular formula C11H19N3O6 and a molecular weight of 289.29 g/mol. Its IUPAC name is (5R,6R,7S,8R,8aS)-1-(3-aminopropyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione.

Molecular Properties

Compound Name(5R,6R,7S,8R,8aS)-1-(3-aminopropyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione
PubChem CID155902415
Molecular FormulaC11H19N3O6
Molecular Weight289.29 g/mol
Exact Mass289.13
IUPAC Name(5R,6R,7S,8R,8aS)-1-(3-aminopropyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione
SMILESNCCCN1C(=O)C(=O)N2[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/C11H19N3O6/c12-2-1-3-13-9-8(18)7(17)6(16)5(4-15)14(9)11(20)10(13)19/h5-9,15-18H,1-4,12H2/t5-,6-,7+,8+,9+/m1/s1
InChIKeyZBLUWPMAVXXBPX-DFTQBPQZSA-N
XLogP-4.21
TPSA147.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-4.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (5R,6R,7S,8R,8aS)-1-(3-aminopropyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,8R,8aS)-1-(3-aminopropyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione?
The IUPAC name of (5R,6R,7S,8R,8aS)-1-(3-aminopropyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione (CID 155902415) is (5R,6R,7S,8R,8aS)-1-(3-aminopropyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione.
What is the SMILES notation for (5R,6R,7S,8R,8aS)-1-(3-aminopropyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione?
The canonical SMILES for (5R,6R,7S,8R,8aS)-1-(3-aminopropyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione is NCCCN1C(=O)C(=O)N2[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)[C@@H]12.
What is the InChIKey of (5R,6R,7S,8R,8aS)-1-(3-aminopropyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione?
The InChIKey is ZBLUWPMAVXXBPX-DFTQBPQZSA-N. The full InChI is InChI=1S/C11H19N3O6/c12-2-1-3-13-9-8(18)7(17)6(16)5(4-15)14(9)11(20)10(13)19/h5-9,15-18H,1-4,12H2/t5-,6-,7+,8+,9+/m1/s1.
What are the key properties of (5R,6R,7S,8R,8aS)-1-(3-aminopropyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione?
(5R,6R,7S,8R,8aS)-1-(3-aminopropyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione has a molecular weight of 289.29 g/mol, XLogP of -4.21, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,8R,8aS)-1-(3-aminopropyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione is sourced from PubChem (CID 155902415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).