[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate

C19H26N4O11 — CID 124898576

About [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate

[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate (PubChem CID 124898576) has the molecular formula C19H26N4O11 and a molecular weight of 486.43 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate
• PubChem CID: 124898576
• Molecular Formula: C19H26N4O11
• Molecular Weight: 486.43 g/mol
• Exact Mass: 486.16
• IUPAC Name: [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](n2nc(N(C)C)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C19H26N4O11/c1-8(24)30-7-12-13(31-9(2)25)14(32-10(3)26)15(33-11(4)27)18(34-12)23-19(29)20-17(28)16(21-23)22(5)6/h12-15,18H,7H2,1-6H3,(H,20,28,29)/t12-,13-,14-,15+,18-/m0/s1
• InChIKey: FJUIGBPJSWMBOZ-IBTNMTNLSA-N
• XLogP: -1.75
• TPSA: 185.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.43
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate (CID 124898576) is [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](n2nc(N(C)C)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate?

The InChIKey is FJUIGBPJSWMBOZ-IBTNMTNLSA-N. The full InChI is InChI=1S/C19H26N4O11/c1-8(24)30-7-12-13(31-9(2)25)14(32-10(3)26)15(33-11(4)27)18(34-12)23-19(29)20-17(28)16(21-23)22(5)6/h12-15,18H,7H2,1-6H3,(H,20,28,29)/t12-,13-,14-,15+,18-/m0/s1.

What are the key properties of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate?

[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate has a molecular weight of 486.43 g/mol, XLogP of -1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 124898576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).