[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate

C16H17BrN4O8 — CID 135462433

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 135462433) has the molecular formula C16H17BrN4O8 and a molecular weight of 473.24 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 135462433
• Molecular Formula: C16H17BrN4O8
• Molecular Weight: 473.24 g/mol
• Exact Mass: 472.02
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3c(=O)[nH]cnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C16H17BrN4O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-13-10(20-16(21)17)14(25)19-5-18-13/h5,9,11-12,15H,4H2,1-3H3,(H,18,19,25)/t9-,11-,12-,15-/m1/s1
• InChIKey: WQJUNBRUUJNMMY-SDBHATRESA-N
• XLogP: 0.21
• TPSA: 151.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.24
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	1
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-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate (CID 135462433) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3c(=O)[nH]cnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?

The InChIKey is WQJUNBRUUJNMMY-SDBHATRESA-N. The full InChI is InChI=1S/C16H17BrN4O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-13-10(20-16(21)17)14(25)19-5-18-13/h5,9,11-12,15H,4H2,1-3H3,(H,18,19,25)/t9-,11-,12-,15-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 473.24 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 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-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 135462433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).