[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate

C17H20N4O7 — CID 10249924

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 10249924) has the molecular formula C17H20N4O7 and a molecular weight of 392.37 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 10249924
• Molecular Formula: C17H20N4O7
• Molecular Weight: 392.37 g/mol
• Exact Mass: 392.13
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C17H20N4O7/c1-8-13-16(19-6-18-8)21(7-20-13)17-15(27-11(4)24)14(26-10(3)23)12(28-17)5-25-9(2)22/h6-7,12,14-15,17H,5H2,1-4H3/t12-,14-,15-,17-/m1/s1
• InChIKey: OLGDOWZBOORTRW-DNNBLBMLSA-N
• XLogP: 0.46
• TPSA: 131.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.37
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate (CID 10249924) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is OLGDOWZBOORTRW-DNNBLBMLSA-N. The full InChI is InChI=1S/C17H20N4O7/c1-8-13-16(19-6-18-8)21(7-20-13)17-15(27-11(4)24)14(26-10(3)23)12(28-17)5-25-9(2)22/h6-7,12,14-15,17H,5H2,1-4H3/t12-,14-,15-,17-/m1/s1.

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

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 392.37 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 10249924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).