2-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol

C24H30IN11O3 — CID 18625408

About 2-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol

2-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol (PubChem CID 18625408) has the molecular formula C24H30IN11O3 and a molecular weight of 647.48 g/mol. Its IUPAC name is 2-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol
• PubChem CID: 18625408
• Molecular Formula: C24H30IN11O3
• Molecular Weight: 647.48 g/mol
• Exact Mass: 647.16
• IUPAC Name: 2-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol
• SMILES: Cn1nnc(C2OC(n3cnc4c(NCc5cccc(I)c5)nc(NC5CCC(N)CC5)nc43)C(O)C2O)n1
• InChI: InChI=1S/C24H30IN11O3/c1-35-33-21(32-34-35)19-17(37)18(38)23(39-19)36-11-28-16-20(27-10-12-3-2-4-13(25)9-12)30-24(31-22(16)36)29-15-7-5-14(26)6-8-15/h2-4,9,11,14-15,17-19,23,37-38H,5-8,10,26H2,1H3,(H2,27,29,30,31)
• InChIKey: MPJKHYRVZJKYND-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 186.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.48
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol?

The IUPAC name of 2-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol (CID 18625408) is 2-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol.

What is the SMILES notation for 2-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol?

The canonical SMILES for 2-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol is Cn1nnc(C2OC(n3cnc4c(NCc5cccc(I)c5)nc(NC5CCC(N)CC5)nc43)C(O)C2O)n1.

What is the InChIKey of 2-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol?

The InChIKey is MPJKHYRVZJKYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30IN11O3/c1-35-33-21(32-34-35)19-17(37)18(38)23(39-19)36-11-28-16-20(27-10-12-3-2-4-13(25)9-12)30-24(31-22(16)36)29-15-7-5-14(26)6-8-15/h2-4,9,11,14-15,17-19,23,37-38H,5-8,10,26H2,1H3,(H2,27,29,30,31).

What are the key properties of 2-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol?

2-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol has a molecular weight of 647.48 g/mol, XLogP of 1.24, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 18625408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).