[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate

C21H21N5O8 — CID 135978131

About [(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate

[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate (PubChem CID 135978131) has the molecular formula C21H21N5O8 and a molecular weight of 471.43 g/mol. Its IUPAC name is [(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 135978131
• Molecular Formula: C21H21N5O8
• Molecular Weight: 471.43 g/mol
• Exact Mass: 471.14
• IUPAC Name: [(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
• SMILES: CC(=O)OC1[C@@H](OC(C)=O)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C21H21N5O8/c1-10(27)32-15-13(8-31-20(30)12-6-4-3-5-7-12)34-19(16(15)33-11(2)28)26-9-23-14-17(26)24-21(22)25-18(14)29/h3-7,9,13,15-16,19H,8H2,1-2H3,(H3,22,24,25,29)/t13-,15+,16?,19-/m1/s1
• InChIKey: WRUNEOPWXBVSPS-VXSJHCPZSA-N
• XLogP: 0.32
• TPSA: 177.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.43
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate (CID 135978131) is [(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate is CC(=O)OC1[C@@H](OC(C)=O)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

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

The InChIKey is WRUNEOPWXBVSPS-VXSJHCPZSA-N. The full InChI is InChI=1S/C21H21N5O8/c1-10(27)32-15-13(8-31-20(30)12-6-4-3-5-7-12)34-19(16(15)33-11(2)28)26-9-23-14-17(26)24-21(22)25-18(14)29/h3-7,9,13,15-16,19H,8H2,1-2H3,(H3,22,24,25,29)/t13-,15+,16?,19-/m1/s1.

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

[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 471.43 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 135978131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).