2-[3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-nitro-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid

C21H27N6O15P — CID 162466640

About 2-[3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-nitro-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid

2-[3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-nitro-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid (PubChem CID 162466640) has the molecular formula C21H27N6O15P and a molecular weight of 634.45 g/mol. Its IUPAC name is 2-[3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-nitro-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid.

Molecular Properties

• Compound Name: 2-[3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-nitro-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid
• PubChem CID: 162466640
• Molecular Formula: C21H27N6O15P
• Molecular Weight: 634.45 g/mol
• Exact Mass: 634.13
• IUPAC Name: 2-[3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-nitro-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid
• SMILES: CCOP(=O)(OCC)C(C(=O)O)n1nc([N+](=O)[O-])c2nnn(C3OC(COC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=O)c21
• InChI: InChI=1S/C21H27N6O15P/c1-6-38-43(36,39-7-2)20(21(32)33)25-14-13(17(23-25)27(34)35)22-24-26(18(14)31)19-16(41-11(5)30)15(40-10(4)29)12(42-19)8-37-9(3)28/h12,15-16,19-20H,6-8H2,1-5H3,(H,32,33)
• InChIKey: WCJDVGGHGOVFHB-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 269.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.45
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-nitro-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid?

The IUPAC name of 2-[3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-nitro-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid (CID 162466640) is 2-[3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-nitro-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid.

What is the SMILES notation for 2-[3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-nitro-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid?

The canonical SMILES for 2-[3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-nitro-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid is CCOP(=O)(OCC)C(C(=O)O)n1nc([N+](=O)[O-])c2nnn(C3OC(COC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=O)c21.

What is the InChIKey of 2-[3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-nitro-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid?

The InChIKey is WCJDVGGHGOVFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N6O15P/c1-6-38-43(36,39-7-2)20(21(32)33)25-14-13(17(23-25)27(34)35)22-24-26(18(14)31)19-16(41-11(5)30)15(40-10(4)29)12(42-19)8-37-9(3)28/h12,15-16,19-20H,6-8H2,1-5H3,(H,32,33).

What are the key properties of 2-[3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-nitro-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid?

2-[3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-nitro-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid has a molecular weight of 634.45 g/mol, XLogP of 0.07, 13 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-nitro-4-oxopyrazolo[4,5-d]triazin-5-yl]-2-diethoxyphosphorylacetic acid is sourced from PubChem (CID 162466640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).