[(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-methyl-5,7-dioxo-4H-triazolo[4,5-d]pyrimidin-3-yl)oxan-2-yl]methyl acetate

C19H23N5O11 — CID 136704937

About [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-methyl-5,7-dioxo-4H-triazolo[4,5-d]pyrimidin-3-yl)oxan-2-yl]methyl acetate

[(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-methyl-5,7-dioxo-4H-triazolo[4,5-d]pyrimidin-3-yl)oxan-2-yl]methyl acetate (PubChem CID 136704937) has the molecular formula C19H23N5O11 and a molecular weight of 497.42 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-methyl-5,7-dioxo-4H-triazolo[4,5-d]pyrimidin-3-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-methyl-5,7-dioxo-4H-triazolo[4,5-d]pyrimidin-3-yl)oxan-2-yl]methyl acetate
• PubChem CID: 136704937
• Molecular Formula: C19H23N5O11
• Molecular Weight: 497.42 g/mol
• Exact Mass: 497.14
• IUPAC Name: [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-methyl-5,7-dioxo-4H-triazolo[4,5-d]pyrimidin-3-yl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@@H](n2nnc3c(=O)n(C)c(=O)[nH]c32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C19H23N5O11/c1-7(25)31-6-11-13(32-8(2)26)14(33-9(3)27)15(34-10(4)28)18(35-11)24-16-12(21-22-24)17(29)23(5)19(30)20-16/h11,13-15,18H,6H2,1-5H3,(H,20,30)/t11-,13-,14-,15-,18+/m0/s1
• InChIKey: NIXWENKTWFOKRO-GKHXFJEZSA-N
• XLogP: -1.93
• TPSA: 200.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.42
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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,5S,6R)-3,4,5-triacetyloxy-6-(6-methyl-5,7-dioxo-4H-triazolo[4,5-d]pyrimidin-3-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-methyl-5,7-dioxo-4H-triazolo[4,5-d]pyrimidin-3-yl)oxan-2-yl]methyl acetate (CID 136704937) is [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-methyl-5,7-dioxo-4H-triazolo[4,5-d]pyrimidin-3-yl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-methyl-5,7-dioxo-4H-triazolo[4,5-d]pyrimidin-3-yl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-methyl-5,7-dioxo-4H-triazolo[4,5-d]pyrimidin-3-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](n2nnc3c(=O)n(C)c(=O)[nH]c32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-methyl-5,7-dioxo-4H-triazolo[4,5-d]pyrimidin-3-yl)oxan-2-yl]methyl acetate?

The InChIKey is NIXWENKTWFOKRO-GKHXFJEZSA-N. The full InChI is InChI=1S/C19H23N5O11/c1-7(25)31-6-11-13(32-8(2)26)14(33-9(3)27)15(34-10(4)28)18(35-11)24-16-12(21-22-24)17(29)23(5)19(30)20-16/h11,13-15,18H,6H2,1-5H3,(H,20,30)/t11-,13-,14-,15-,18+/m0/s1.

What are the key properties of [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-methyl-5,7-dioxo-4H-triazolo[4,5-d]pyrimidin-3-yl)oxan-2-yl]methyl acetate?

[(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-methyl-5,7-dioxo-4H-triazolo[4,5-d]pyrimidin-3-yl)oxan-2-yl]methyl acetate has a molecular weight of 497.42 g/mol, XLogP of -1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-methyl-5,7-dioxo-4H-triazolo[4,5-d]pyrimidin-3-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 136704937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).