[4-acetyloxy-3-[methyl(nitroso)amino]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate

C15H18N6O7 — CID 135452371

About [4-acetyloxy-3-[methyl(nitroso)amino]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate

[4-acetyloxy-3-[methyl(nitroso)amino]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 135452371) has the molecular formula C15H18N6O7 and a molecular weight of 394.34 g/mol. Its IUPAC name is [4-acetyloxy-3-[methyl(nitroso)amino]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [4-acetyloxy-3-[methyl(nitroso)amino]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 135452371
• Molecular Formula: C15H18N6O7
• Molecular Weight: 394.34 g/mol
• Exact Mass: 394.12
• IUPAC Name: [4-acetyloxy-3-[methyl(nitroso)amino]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(n2cnc3c(=O)[nH]cnc32)C(OC(C)=O)C1N(C)N=O
• InChI: InChI=1S/C15H18N6O7/c1-7(22)26-4-9-11(20(3)19-25)12(27-8(2)23)15(28-9)21-6-18-10-13(21)16-5-17-14(10)24/h5-6,9,11-12,15H,4H2,1-3H3,(H,16,17,24)
• InChIKey: BAAVJINXSIYPIT-UHFFFAOYSA-N
• XLogP: -0.51
• TPSA: 158.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.34
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-[methyl(nitroso)amino]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [4-acetyloxy-3-[methyl(nitroso)amino]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate (CID 135452371) is [4-acetyloxy-3-[methyl(nitroso)amino]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate.

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

The canonical SMILES for [4-acetyloxy-3-[methyl(nitroso)amino]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(n2cnc3c(=O)[nH]cnc32)C(OC(C)=O)C1N(C)N=O.

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

The InChIKey is BAAVJINXSIYPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O7/c1-7(22)26-4-9-11(20(3)19-25)12(27-8(2)23)15(28-9)21-6-18-10-13(21)16-5-17-14(10)24/h5-6,9,11-12,15H,4H2,1-3H3,(H,16,17,24).

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

[4-acetyloxy-3-[methyl(nitroso)amino]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 394.34 g/mol, XLogP of -0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-3-[methyl(nitroso)amino]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 135452371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).