[(2R,3R,4S,5S)-1-acetyl-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyrrolidin-2-yl]methyl acetate

C16H20N4O9 — CID 11531680

About [(2R,3R,4S,5S)-1-acetyl-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyrrolidin-2-yl]methyl acetate

[(2R,3R,4S,5S)-1-acetyl-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyrrolidin-2-yl]methyl acetate (PubChem CID 11531680) has the molecular formula C16H20N4O9 and a molecular weight of 412.36 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-1-acetyl-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyrrolidin-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-1-acetyl-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyrrolidin-2-yl]methyl acetate
• PubChem CID: 11531680
• Molecular Formula: C16H20N4O9
• Molecular Weight: 412.36 g/mol
• Exact Mass: 412.12
• IUPAC Name: [(2R,3R,4S,5S)-1-acetyl-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyrrolidin-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](n2ncc(=O)[nH]c2=O)N1C(C)=O
• InChI: InChI=1S/C16H20N4O9/c1-7(21)19-11(6-27-8(2)22)13(28-9(3)23)14(29-10(4)24)15(19)20-16(26)18-12(25)5-17-20/h5,11,13-15H,6H2,1-4H3,(H,18,25,26)/t11-,13-,14-,15+/m1/s1
• InChIKey: ZYWDAEFNLKPYKZ-NGFQHRJXSA-N
• XLogP: -1.91
• TPSA: 166.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.36
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-1-acetyl-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyrrolidin-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5S)-1-acetyl-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyrrolidin-2-yl]methyl acetate (CID 11531680) is [(2R,3R,4S,5S)-1-acetyl-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyrrolidin-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5S)-1-acetyl-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyrrolidin-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5S)-1-acetyl-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyrrolidin-2-yl]methyl acetate is CC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](n2ncc(=O)[nH]c2=O)N1C(C)=O.

What is the InChIKey of [(2R,3R,4S,5S)-1-acetyl-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyrrolidin-2-yl]methyl acetate?

The InChIKey is ZYWDAEFNLKPYKZ-NGFQHRJXSA-N. The full InChI is InChI=1S/C16H20N4O9/c1-7(21)19-11(6-27-8(2)22)13(28-9(3)23)14(29-10(4)24)15(19)20-16(26)18-12(25)5-17-20/h5,11,13-15H,6H2,1-4H3,(H,18,25,26)/t11-,13-,14-,15+/m1/s1.

What are the key properties of [(2R,3R,4S,5S)-1-acetyl-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyrrolidin-2-yl]methyl acetate?

[(2R,3R,4S,5S)-1-acetyl-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyrrolidin-2-yl]methyl acetate has a molecular weight of 412.36 g/mol, XLogP of -1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-1-acetyl-3,4-diacetyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)pyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 11531680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).