[3,4-diacetyloxy-5-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate

C22H26N6O7 — CID 66911698

About [3,4-diacetyloxy-5-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate

[3,4-diacetyloxy-5-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 66911698) has the molecular formula C22H26N6O7 and a molecular weight of 486.49 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4-diacetyloxy-5-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 66911698
• Molecular Formula: C22H26N6O7
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.19
• IUPAC Name: [3,4-diacetyloxy-5-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(n2cnc3c(NC4CCCC4)nc(C#N)nc32)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C22H26N6O7/c1-11(29)32-9-15-18(33-12(2)30)19(34-13(3)31)22(35-15)28-10-24-17-20(25-14-6-4-5-7-14)26-16(8-23)27-21(17)28/h10,14-15,18-19,22H,4-7,9H2,1-3H3,(H,25,26,27)
• InChIKey: PTZQEPAEVDVNRR-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 167.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	1.38
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-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [3,4-diacetyloxy-5-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate (CID 66911698) is [3,4-diacetyloxy-5-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate.

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

The canonical SMILES for [3,4-diacetyloxy-5-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(n2cnc3c(NC4CCCC4)nc(C#N)nc32)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4-diacetyloxy-5-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is PTZQEPAEVDVNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O7/c1-11(29)32-9-15-18(33-12(2)30)19(34-13(3)31)22(35-15)28-10-24-17-20(25-14-6-4-5-7-14)26-16(8-23)27-21(17)28/h10,14-15,18-19,22H,4-7,9H2,1-3H3,(H,25,26,27).

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

[3,4-diacetyloxy-5-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 486.49 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diacetyloxy-5-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 66911698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).