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

C17H19BrN4O7 — CID 89143012

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

[(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 89143012) has the molecular formula C17H19BrN4O7 and a molecular weight of 471.26 g/mol. Its IUPAC name is [(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 89143012
• Molecular Formula: C17H19BrN4O7
• Molecular Weight: 471.26 g/mol
• Exact Mass: 470.04
• IUPAC Name: [(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(C)nc(Br)nc32)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C17H19BrN4O7/c1-7-12-15(21-17(18)20-7)22(6-19-12)16-14(28-10(4)25)13(27-9(3)24)11(29-16)5-26-8(2)23/h6,11,13-14,16H,5H2,1-4H3/t11-,13?,14?,16-/m1/s1
• InChIKey: AVXJQLKTZPKJPR-JIFUTNICSA-N
• XLogP: 1.22
• TPSA: 131.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.26
LogP ≤ 5	1.22
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,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate (CID 89143012) is [(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(C)nc(Br)nc32)C(OC(C)=O)C1OC(C)=O.

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

The InChIKey is AVXJQLKTZPKJPR-JIFUTNICSA-N. The full InChI is InChI=1S/C17H19BrN4O7/c1-7-12-15(21-17(18)20-7)22(6-19-12)16-14(28-10(4)25)13(27-9(3)24)11(29-16)5-26-8(2)23/h6,11,13-14,16H,5H2,1-4H3/t11-,13?,14?,16-/m1/s1.

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

[(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 471.26 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 89143012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).