carbamoyl 3-amino-5-[6-[(5-chloro-2-phenylmethoxyphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylate

C25H24ClN7O6 — CID 174454365

About carbamoyl 3-amino-5-[6-[(5-chloro-2-phenylmethoxyphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylate

carbamoyl 3-amino-5-[6-[(5-chloro-2-phenylmethoxyphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylate (PubChem CID 174454365) has the molecular formula C25H24ClN7O6 and a molecular weight of 553.96 g/mol. Its IUPAC name is carbamoyl 3-amino-5-[6-[(5-chloro-2-phenylmethoxyphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 3-amino-5-[6-[(5-chloro-2-phenylmethoxyphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylate
• PubChem CID: 174454365
• Molecular Formula: C25H24ClN7O6
• Molecular Weight: 553.96 g/mol
• Exact Mass: 553.15
• IUPAC Name: carbamoyl 3-amino-5-[6-[(5-chloro-2-phenylmethoxyphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylate
• SMILES: NC(=O)OC(=O)C1OC(n2cnc3c(NCc4cc(Cl)ccc4OCc4ccccc4)ncnc32)C(O)C1N
• InChI: InChI=1S/C25H24ClN7O6/c26-15-6-7-16(37-10-13-4-2-1-3-5-13)14(8-15)9-29-21-18-22(31-11-30-21)33(12-32-18)23-19(34)17(27)20(38-23)24(35)39-25(28)36/h1-8,11-12,17,19-20,23,34H,9-10,27H2,(H2,28,36)(H,29,30,31)
• InChIKey: XNNCVGNXQQHVQS-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 189.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.96
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl 3-amino-5-[6-[(5-chloro-2-phenylmethoxyphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylate?

The IUPAC name of carbamoyl 3-amino-5-[6-[(5-chloro-2-phenylmethoxyphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylate (CID 174454365) is carbamoyl 3-amino-5-[6-[(5-chloro-2-phenylmethoxyphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylate.

What is the SMILES notation for carbamoyl 3-amino-5-[6-[(5-chloro-2-phenylmethoxyphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylate?

The canonical SMILES for carbamoyl 3-amino-5-[6-[(5-chloro-2-phenylmethoxyphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylate is NC(=O)OC(=O)C1OC(n2cnc3c(NCc4cc(Cl)ccc4OCc4ccccc4)ncnc32)C(O)C1N.

What is the InChIKey of carbamoyl 3-amino-5-[6-[(5-chloro-2-phenylmethoxyphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylate?

The InChIKey is XNNCVGNXQQHVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O6/c26-15-6-7-16(37-10-13-4-2-1-3-5-13)14(8-15)9-29-21-18-22(31-11-30-21)33(12-32-18)23-19(34)17(27)20(38-23)24(35)39-25(28)36/h1-8,11-12,17,19-20,23,34H,9-10,27H2,(H2,28,36)(H,29,30,31).

What are the key properties of carbamoyl 3-amino-5-[6-[(5-chloro-2-phenylmethoxyphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylate?

carbamoyl 3-amino-5-[6-[(5-chloro-2-phenylmethoxyphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylate has a molecular weight of 553.96 g/mol, XLogP of 1.88, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 3-amino-5-[6-[(5-chloro-2-phenylmethoxyphenyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxylate is sourced from PubChem (CID 174454365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).