[(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate

C16H18N4O8 — CID 136683516

About [(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate

[(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate (PubChem CID 136683516) has the molecular formula C16H18N4O8 and a molecular weight of 394.34 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 136683516
• Molecular Formula: C16H18N4O8
• Molecular Weight: 394.34 g/mol
• Exact Mass: 394.11
• IUPAC Name: [(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](n2cnc3nc[nH]c(=O)c32)[C@H](OC(C)=O)[C@@H]1OC(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)20-6-19-14-11(20)15(24)18-5-17-14/h5-6,10,12-13,16H,4H2,1-3H3,(H,17,18,24)/t10-,12+,13+,16-/m0/s1
• InChIKey: SKJOMNNMZRQLLM-XQCUEUFKSA-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 [(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate (CID 136683516) is [(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](n2cnc3nc[nH]c(=O)c32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate?

The InChIKey is SKJOMNNMZRQLLM-XQCUEUFKSA-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)20-6-19-14-11(20)15(24)18-5-17-14/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 [(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate?

[(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-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 [(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 136683516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).