[3,4-diacetyloxy-5-[2-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-4-yl]oxolan-2-yl]methyl acetate

C27H36N4O16 — CID 3996672

About [3,4-diacetyloxy-5-[2-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-4-yl]oxolan-2-yl]methyl acetate

[3,4-diacetyloxy-5-[2-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-4-yl]oxolan-2-yl]methyl acetate (PubChem CID 3996672) has the molecular formula C27H36N4O16 and a molecular weight of 672.60 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-[2-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-4-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4-diacetyloxy-5-[2-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-4-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 3996672
• Molecular Formula: C27H36N4O16
• Molecular Weight: 672.60 g/mol
• Exact Mass: 672.21
• IUPAC Name: [3,4-diacetyloxy-5-[2-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-4-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(n2nc(N(C)C)c(=O)n(C3OC(COC(C)=O)C(OC(C)=O)C3OC(C)=O)c2=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C27H36N4O16/c1-11(32)40-9-17-19(42-13(3)34)21(44-15(5)36)25(46-17)30-24(38)23(29(7)8)28-31(27(30)39)26-22(45-16(6)37)20(43-14(4)35)18(47-26)10-41-12(2)33/h17-22,25-26H,9-10H2,1-8H3
• InChIKey: GTVHEEAOBSVWHO-UHFFFAOYSA-N
• XLogP: -1.88
• TPSA: 236.39 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.60
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-5-[2-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-4-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [3,4-diacetyloxy-5-[2-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-4-yl]oxolan-2-yl]methyl acetate (CID 3996672) is [3,4-diacetyloxy-5-[2-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-4-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [3,4-diacetyloxy-5-[2-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-4-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [3,4-diacetyloxy-5-[2-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-4-yl]oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(n2nc(N(C)C)c(=O)n(C3OC(COC(C)=O)C(OC(C)=O)C3OC(C)=O)c2=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4-diacetyloxy-5-[2-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-4-yl]oxolan-2-yl]methyl acetate?

The InChIKey is GTVHEEAOBSVWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O16/c1-11(32)40-9-17-19(42-13(3)34)21(44-15(5)36)25(46-17)30-24(38)23(29(7)8)28-31(27(30)39)26-22(45-16(6)37)20(43-14(4)35)18(47-26)10-41-12(2)33/h17-22,25-26H,9-10H2,1-8H3.

What are the key properties of [3,4-diacetyloxy-5-[2-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-4-yl]oxolan-2-yl]methyl acetate?

[3,4-diacetyloxy-5-[2-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-4-yl]oxolan-2-yl]methyl acetate has a molecular weight of 672.60 g/mol, XLogP of -1.88, 11 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diacetyloxy-5-[2-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-4-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 3996672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).