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

C10H17N3O6 — CID 155902363

IUPAC(5R,6R,7S,8R,8aS)-1-(2-aminoethyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione
SMILESNCCN1C(=O)C(=O)N2[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/C10H17N3O6/c11-1-2-12-8-7(17)6(16)5(15)4(3-14)13(8)10(19)9(12)18/h4-8,14-17H,1-3,11H2/t4-,5-,6+,7+,8+/m1/s1
InChIKeyKBHIDJDULMFCEB-HEIBUPTGSA-N
MW275.26 g/mol
LogP-4.60
Rot. Bonds3

About (5R,6R,7S,8R,8aS)-1-(2-aminoethyl)-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-(2-aminoethyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione (PubChem CID 155902363) has the molecular formula C10H17N3O6 and a molecular weight of 275.26 g/mol. Its IUPAC name is (5R,6R,7S,8R,8aS)-1-(2-aminoethyl)-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-(2-aminoethyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione
PubChem CID155902363
Molecular FormulaC10H17N3O6
Molecular Weight275.26 g/mol
Exact Mass275.11
IUPAC Name(5R,6R,7S,8R,8aS)-1-(2-aminoethyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione
SMILESNCCN1C(=O)C(=O)N2[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/C10H17N3O6/c11-1-2-12-8-7(17)6(16)5(15)4(3-14)13(8)10(19)9(12)18/h4-8,14-17H,1-3,11H2/t4-,5-,6+,7+,8+/m1/s1
InChIKeyKBHIDJDULMFCEB-HEIBUPTGSA-N
XLogP-4.60
TPSA147.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-4.60
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-(2-aminoethyl)-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-(2-aminoethyl)-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-(2-aminoethyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione (CID 155902363) is (5R,6R,7S,8R,8aS)-1-(2-aminoethyl)-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-(2-aminoethyl)-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-(2-aminoethyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione is NCCN1C(=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-(2-aminoethyl)-6,7,8-trihydroxy-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,2-a]pyridine-2,3-dione?
The InChIKey is KBHIDJDULMFCEB-HEIBUPTGSA-N. The full InChI is InChI=1S/C10H17N3O6/c11-1-2-12-8-7(17)6(16)5(15)4(3-14)13(8)10(19)9(12)18/h4-8,14-17H,1-3,11H2/t4-,5-,6+,7+,8+/m1/s1.
What are the key properties of (5R,6R,7S,8R,8aS)-1-(2-aminoethyl)-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-(2-aminoethyl)-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 275.26 g/mol, XLogP of -4.60, 3 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-(2-aminoethyl)-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 155902363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).