[3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate

C24H28N6O7 — CID 69197121

About [3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate

[3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 69197121) has the molecular formula C24H28N6O7 and a molecular weight of 512.52 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 69197121
• Molecular Formula: C24H28N6O7
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.20
• IUPAC Name: [3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(n2cnc3c(NC4CC5CCC4C5)nc(C#N)nc32)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C24H28N6O7/c1-11(31)34-9-17-20(35-12(2)32)21(36-13(3)33)24(37-17)30-10-26-19-22(28-18(8-25)29-23(19)30)27-16-7-14-4-5-15(16)6-14/h10,14-17,20-21,24H,4-7,9H2,1-3H3,(H,27,28,29)
• InChIKey: HYFBZBWLHXNSNZ-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 167.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	1.62
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-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate (CID 69197121) is [3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(n2cnc3c(NC4CC5CCC4C5)nc(C#N)nc32)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is HYFBZBWLHXNSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O7/c1-11(31)34-9-17-20(35-12(2)32)21(36-13(3)33)24(37-17)30-10-26-19-22(28-18(8-25)29-23(19)30)27-16-7-14-4-5-15(16)6-14/h10,14-17,20-21,24H,4-7,9H2,1-3H3,(H,27,28,29).

What are the key properties of [3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate?

[3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 512.52 g/mol, XLogP of 1.62, 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-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 69197121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).