8-(6-aminohexylamino)-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C16H26N6O5 — CID 135505941

About 8-(6-aminohexylamino)-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

8-(6-aminohexylamino)-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135505941) has the molecular formula C16H26N6O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 8-(6-aminohexylamino)-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 8-(6-aminohexylamino)-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 135505941
• Molecular Formula: C16H26N6O5
• Molecular Weight: 382.42 g/mol
• Exact Mass: 382.20
• IUPAC Name: 8-(6-aminohexylamino)-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: NCCCCCCNc1nc2c(=O)[nH]cnc2n1C1OC(CO)C(O)C1O
• InChI: InChI=1S/C16H26N6O5/c17-5-3-1-2-4-6-18-16-21-10-13(19-8-20-14(10)26)22(16)15-12(25)11(24)9(7-23)27-15/h8-9,11-12,15,23-25H,1-7,17H2,(H,18,21)(H,19,20,26)
• InChIKey: LLZUUOCTFORBDZ-UHFFFAOYSA-N
• XLogP: -1.34
• TPSA: 171.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.42
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(6-aminohexylamino)-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 8-(6-aminohexylamino)-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135505941) is 8-(6-aminohexylamino)-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 8-(6-aminohexylamino)-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 8-(6-aminohexylamino)-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is NCCCCCCNc1nc2c(=O)[nH]cnc2n1C1OC(CO)C(O)C1O.

What is the InChIKey of 8-(6-aminohexylamino)-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The InChIKey is LLZUUOCTFORBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O5/c17-5-3-1-2-4-6-18-16-21-10-13(19-8-20-14(10)26)22(16)15-12(25)11(24)9(7-23)27-15/h8-9,11-12,15,23-25H,1-7,17H2,(H,18,21)(H,19,20,26).

What are the key properties of 8-(6-aminohexylamino)-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

8-(6-aminohexylamino)-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 382.42 g/mol, XLogP of -1.34, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-aminohexylamino)-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135505941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).