2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-isocyanatopurin-6-one

C11H12N6O6 — CID 140559695

About 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-isocyanatopurin-6-one

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-isocyanatopurin-6-one (PubChem CID 140559695) has the molecular formula C11H12N6O6 and a molecular weight of 324.25 g/mol. Its IUPAC name is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-isocyanatopurin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-isocyanatopurin-6-one
• PubChem CID: 140559695
• Molecular Formula: C11H12N6O6
• Molecular Weight: 324.25 g/mol
• Exact Mass: 324.08
• IUPAC Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-isocyanatopurin-6-one
• SMILES: Nc1nc(=O)c2ncn(C3OC(CO)C(O)C3O)c2n1N=C=O
• InChI: InChI=1S/C11H12N6O6/c12-11-15-8(22)5-9(17(11)14-3-19)16(2-13-5)10-7(21)6(20)4(1-18)23-10/h2,4,6-7,10,18,20-21H,1H2,(H2,12,15,22)
• InChIKey: KZHFWSYDHPITSV-UHFFFAOYSA-N
• XLogP: -3.11
• TPSA: 178.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	324.25
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-isocyanatopurin-6-one?

The IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-isocyanatopurin-6-one (CID 140559695) is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-isocyanatopurin-6-one.

What is the SMILES notation for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-isocyanatopurin-6-one?

The canonical SMILES for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-isocyanatopurin-6-one is Nc1nc(=O)c2ncn(C3OC(CO)C(O)C3O)c2n1N=C=O.

What is the InChIKey of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-isocyanatopurin-6-one?

The InChIKey is KZHFWSYDHPITSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O6/c12-11-15-8(22)5-9(17(11)14-3-19)16(2-13-5)10-7(21)6(20)4(1-18)23-10/h2,4,6-7,10,18,20-21H,1H2,(H2,12,15,22).

What are the key properties of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-isocyanatopurin-6-one?

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-isocyanatopurin-6-one has a molecular weight of 324.25 g/mol, XLogP of -3.11, 3 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-isocyanatopurin-6-one is sourced from PubChem (CID 140559695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).