[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate

C16H16Cl2N4O7 — CID 87408313

About [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 87408313) has the molecular formula C16H16Cl2N4O7 and a molecular weight of 447.23 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 87408313
• Molecular Formula: C16H16Cl2N4O7
• Molecular Weight: 447.23 g/mol
• Exact Mass: 446.04
• IUPAC Name: [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2c(Cl)nc3ncnc-3c2Cl)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C16H16Cl2N4O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-13(17)10-14(20-5-19-10)21-16(22)18/h5,9,11-12,15H,4H2,1-3H3/t9-,11+,12-,15-/m1/s1
• InChIKey: VNCUGZGYIDCNFT-JDTTZNEISA-N
• XLogP: 1.41
• 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	447.23
LogP ≤ 5	1.41
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,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate (CID 87408313) is [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(Cl)nc3ncnc-3c2Cl)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate?

The InChIKey is VNCUGZGYIDCNFT-JDTTZNEISA-N. The full InChI is InChI=1S/C16H16Cl2N4O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-13(17)10-14(20-5-19-10)21-16(22)18/h5,9,11-12,15H,4H2,1-3H3/t9-,11+,12-,15-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate?

[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 447.23 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 87408313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).