[3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate

C24H23ClN6O7 — CID 69195945

About [3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate

[3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 69195945) has the molecular formula C24H23ClN6O7 and a molecular weight of 542.94 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 69195945
• Molecular Formula: C24H23ClN6O7
• Molecular Weight: 542.94 g/mol
• Exact Mass: 542.13
• IUPAC Name: [3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(n2cnc3c(NCc4ccc(Cl)cc4)nc(C#N)nc32)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C24H23ClN6O7/c1-12(32)35-10-17-20(36-13(2)33)21(37-14(3)34)24(38-17)31-11-28-19-22(29-18(8-26)30-23(19)31)27-9-15-4-6-16(25)7-5-15/h4-7,11,17,20-21,24H,9-10H2,1-3H3,(H,27,29,30)
• InChIKey: XALWKHCXWSWVIK-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 167.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.94
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate (CID 69195945) is [3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(n2cnc3c(NCc4ccc(Cl)cc4)nc(C#N)nc32)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is XALWKHCXWSWVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O7/c1-12(32)35-10-17-20(36-13(2)33)21(37-14(3)34)24(38-17)31-11-28-19-22(29-18(8-26)30-23(19)31)27-9-15-4-6-16(25)7-5-15/h4-7,11,17,20-21,24H,9-10H2,1-3H3,(H,27,29,30).

What are the key properties of [3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate?

[3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 542.94 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 69195945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).