[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(1-oxido-5,7-dioxo-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-4-yl)oxolan-2-yl]methyl acetate

C15H16N4O11 — CID 118722526

About [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(1-oxido-5,7-dioxo-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-4-yl)oxolan-2-yl]methyl acetate

[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(1-oxido-5,7-dioxo-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-4-yl)oxolan-2-yl]methyl acetate (PubChem CID 118722526) has the molecular formula C15H16N4O11 and a molecular weight of 428.31 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(1-oxido-5,7-dioxo-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-4-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(1-oxido-5,7-dioxo-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-4-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 118722526
• Molecular Formula: C15H16N4O11
• Molecular Weight: 428.31 g/mol
• Exact Mass: 428.08
• IUPAC Name: [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(1-oxido-5,7-dioxo-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-4-yl)oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@@H](n2c(=O)[nH]c(=O)c3c2no[n+]3[O-])[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C15H16N4O11/c1-5(20)26-4-8-10(27-6(2)21)11(28-7(3)22)14(29-8)18-12-9(19(25)30-17-12)13(23)16-15(18)24/h8,10-11,14H,4H2,1-3H3,(H,16,23,24)/t8-,10-,11+,14+/m0/s1
• InChIKey: IKTHVIMWXFDOLY-HJUHTLPRSA-N
• XLogP: -2.36
• TPSA: 195.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.31
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(1-oxido-5,7-dioxo-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-4-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(1-oxido-5,7-dioxo-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-4-yl)oxolan-2-yl]methyl acetate (CID 118722526) is [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(1-oxido-5,7-dioxo-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-4-yl)oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(1-oxido-5,7-dioxo-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-4-yl)oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(1-oxido-5,7-dioxo-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-4-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](n2c(=O)[nH]c(=O)c3c2no[n+]3[O-])[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(1-oxido-5,7-dioxo-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-4-yl)oxolan-2-yl]methyl acetate?

The InChIKey is IKTHVIMWXFDOLY-HJUHTLPRSA-N. The full InChI is InChI=1S/C15H16N4O11/c1-5(20)26-4-8-10(27-6(2)21)11(28-7(3)22)14(29-8)18-12-9(19(25)30-17-12)13(23)16-15(18)24/h8,10-11,14H,4H2,1-3H3,(H,16,23,24)/t8-,10-,11+,14+/m0/s1.

What are the key properties of [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(1-oxido-5,7-dioxo-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-4-yl)oxolan-2-yl]methyl acetate?

[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(1-oxido-5,7-dioxo-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-4-yl)oxolan-2-yl]methyl acetate has a molecular weight of 428.31 g/mol, XLogP of -2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-3,4-diacetyloxy-5-(1-oxido-5,7-dioxo-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-4-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 118722526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).