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

C24H28N6O7 — CID 69197118

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

[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 69197118) has the molecular formula C24H28N6O7 and a molecular weight of 512.52 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 69197118
• Molecular Formula: C24H28N6O7
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.20
• IUPAC Name: [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(NC4CC5CCC4C5)nc(C#N)nc32)[C@H](OC(C)=O)[C@@H]1OC(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)/t14?,15?,16?,17-,20+,21+,24+/m0/s1
• InChIKey: HYFBZBWLHXNSNZ-QAMYJCMQSA-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 [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate (CID 69197118) is [(2S,3R,4R,5R)-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 [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(NC4CC5CCC4C5)nc(C#N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is HYFBZBWLHXNSNZ-QAMYJCMQSA-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)/t14?,15?,16?,17-,20+,21+,24+/m0/s1.

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

[(2S,3R,4R,5R)-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 [(2S,3R,4R,5R)-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 69197118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).