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

C16H18N4O8 — CID 171699525

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

[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 171699525) has the molecular formula C16H18N4O8 and a molecular weight of 394.34 g/mol. Its IUPAC name is [(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 171699525
• Molecular Formula: C16H18N4O8
• Molecular Weight: 394.34 g/mol
• Exact Mass: 394.11
• IUPAC Name: [(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(n2cnc3c(=O)[nH]cnc32)[C@@H](OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C16H18N4O8/c1-7(21)25-4-10-12(26-8(2)22)13(27-9(3)23)16(28-10)20-6-19-11-14(20)17-5-18-15(11)24/h5-6,10,12-13,16H,4H2,1-3H3,(H,17,18,24)/t10?,12?,13-,16?/m0/s1
• InChIKey: SFEQTFDQPJQUJM-ODAIIWTHSA-N
• XLogP: -0.56
• TPSA: 151.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.34
LogP ≤ 5	-0.56
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 [(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate (CID 171699525) is [(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate.

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

The canonical SMILES for [(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(n2cnc3c(=O)[nH]cnc32)[C@@H](OC(C)=O)C1OC(C)=O.

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

The InChIKey is SFEQTFDQPJQUJM-ODAIIWTHSA-N. The full InChI is InChI=1S/C16H18N4O8/c1-7(21)25-4-10-12(26-8(2)22)13(27-9(3)23)16(28-10)20-6-19-11-14(20)17-5-18-15(11)24/h5-6,10,12-13,16H,4H2,1-3H3,(H,17,18,24)/t10?,12?,13-,16?/m0/s1.

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

[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 394.34 g/mol, XLogP of -0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 171699525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).