(5R,6R,7S,8R,8aS)-2-(3-aminopropylimino)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one

C11H20N4O5 — CID 155902444

About (5R,6R,7S,8R,8aS)-2-(3-aminopropylimino)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one

(5R,6R,7S,8R,8aS)-2-(3-aminopropylimino)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one (PubChem CID 155902444) has the molecular formula C11H20N4O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is (5R,6R,7S,8R,8aS)-2-(3-aminopropylimino)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one.

Molecular Properties

• Compound Name: (5R,6R,7S,8R,8aS)-2-(3-aminopropylimino)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one
• PubChem CID: 155902444
• Molecular Formula: C11H20N4O5
• Molecular Weight: 288.30 g/mol
• Exact Mass: 288.14
• IUPAC Name: (5R,6R,7S,8R,8aS)-2-(3-aminopropylimino)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one
• SMILES: NCCC/N=C1\N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O
• InChI: InChI=1S/C11H20N4O5/c12-2-1-3-13-9-11(20)15-5(4-16)6(17)7(18)8(19)10(15)14-9/h5-8,10,16-19H,1-4,12H2,(H,13,14)/t5-,6-,7+,8+,10+/m1/s1
• InChIKey: CZTFXOVKDOTBPJ-XAVNFNALSA-N
• XLogP: -4.05
• TPSA: 151.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	288.30
LogP ≤ 5	-4.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,8R,8aS)-2-(3-aminopropylimino)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one?

The IUPAC name of (5R,6R,7S,8R,8aS)-2-(3-aminopropylimino)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one (CID 155902444) is (5R,6R,7S,8R,8aS)-2-(3-aminopropylimino)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one.

What is the SMILES notation for (5R,6R,7S,8R,8aS)-2-(3-aminopropylimino)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one?

The canonical SMILES for (5R,6R,7S,8R,8aS)-2-(3-aminopropylimino)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one is NCCC/N=C1\N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O.

What is the InChIKey of (5R,6R,7S,8R,8aS)-2-(3-aminopropylimino)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one?

The InChIKey is CZTFXOVKDOTBPJ-XAVNFNALSA-N. The full InChI is InChI=1S/C11H20N4O5/c12-2-1-3-13-9-11(20)15-5(4-16)6(17)7(18)8(19)10(15)14-9/h5-8,10,16-19H,1-4,12H2,(H,13,14)/t5-,6-,7+,8+,10+/m1/s1.

What are the key properties of (5R,6R,7S,8R,8aS)-2-(3-aminopropylimino)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one?

(5R,6R,7S,8R,8aS)-2-(3-aminopropylimino)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one has a molecular weight of 288.30 g/mol, XLogP of -4.05, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S,8R,8aS)-2-(3-aminopropylimino)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-one is sourced from PubChem (CID 155902444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).