2-[6-amino-8-(4-azidobutylamino)purin-9-yl]-5-(aziridin-1-ylmethyl)oxolane-3,4-diol

C16H24N10O3 — CID 24994760

About 2-[6-amino-8-(4-azidobutylamino)purin-9-yl]-5-(aziridin-1-ylmethyl)oxolane-3,4-diol

2-[6-amino-8-(4-azidobutylamino)purin-9-yl]-5-(aziridin-1-ylmethyl)oxolane-3,4-diol (PubChem CID 24994760) has the molecular formula C16H24N10O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-[6-amino-8-(4-azidobutylamino)purin-9-yl]-5-(aziridin-1-ylmethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[6-amino-8-(4-azidobutylamino)purin-9-yl]-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
• PubChem CID: 24994760
• Molecular Formula: C16H24N10O3
• Molecular Weight: 404.44 g/mol
• Exact Mass: 404.20
• IUPAC Name: 2-[6-amino-8-(4-azidobutylamino)purin-9-yl]-5-(aziridin-1-ylmethyl)oxolane-3,4-diol
• SMILES: [N-]=[N+]=NCCCCNc1nc2c(N)ncnc2n1C1OC(CN2CC2)C(O)C1O
• InChI: InChI=1S/C16H24N10O3/c17-13-10-14(21-8-20-13)26(16(23-10)19-3-1-2-4-22-24-18)15-12(28)11(27)9(29-15)7-25-5-6-25/h8-9,11-12,15,27-28H,1-7H2,(H,19,23)(H2,17,20,21)
• InChIKey: DSPGMPBEVZELAB-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 183.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.44
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-8-(4-azidobutylamino)purin-9-yl]-5-(aziridin-1-ylmethyl)oxolane-3,4-diol?

The IUPAC name of 2-[6-amino-8-(4-azidobutylamino)purin-9-yl]-5-(aziridin-1-ylmethyl)oxolane-3,4-diol (CID 24994760) is 2-[6-amino-8-(4-azidobutylamino)purin-9-yl]-5-(aziridin-1-ylmethyl)oxolane-3,4-diol.

What is the SMILES notation for 2-[6-amino-8-(4-azidobutylamino)purin-9-yl]-5-(aziridin-1-ylmethyl)oxolane-3,4-diol?

The canonical SMILES for 2-[6-amino-8-(4-azidobutylamino)purin-9-yl]-5-(aziridin-1-ylmethyl)oxolane-3,4-diol is [N-]=[N+]=NCCCCNc1nc2c(N)ncnc2n1C1OC(CN2CC2)C(O)C1O.

What is the InChIKey of 2-[6-amino-8-(4-azidobutylamino)purin-9-yl]-5-(aziridin-1-ylmethyl)oxolane-3,4-diol?

The InChIKey is DSPGMPBEVZELAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N10O3/c17-13-10-14(21-8-20-13)26(16(23-10)19-3-1-2-4-22-24-18)15-12(28)11(27)9(29-15)7-25-5-6-25/h8-9,11-12,15,27-28H,1-7H2,(H,19,23)(H2,17,20,21).

What are the key properties of 2-[6-amino-8-(4-azidobutylamino)purin-9-yl]-5-(aziridin-1-ylmethyl)oxolane-3,4-diol?

2-[6-amino-8-(4-azidobutylamino)purin-9-yl]-5-(aziridin-1-ylmethyl)oxolane-3,4-diol has a molecular weight of 404.44 g/mol, XLogP of -0.15, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-8-(4-azidobutylamino)purin-9-yl]-5-(aziridin-1-ylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 24994760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).