[3,4-diacetyloxy-5-[7-amino-5-(2-amino-2-oxoethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate

C17H21N7O9 — CID 162466620

About [3,4-diacetyloxy-5-[7-amino-5-(2-amino-2-oxoethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate

[3,4-diacetyloxy-5-[7-amino-5-(2-amino-2-oxoethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate (PubChem CID 162466620) has the molecular formula C17H21N7O9 and a molecular weight of 467.40 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-[7-amino-5-(2-amino-2-oxoethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4-diacetyloxy-5-[7-amino-5-(2-amino-2-oxoethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 162466620
• Molecular Formula: C17H21N7O9
• Molecular Weight: 467.40 g/mol
• Exact Mass: 467.14
• IUPAC Name: [3,4-diacetyloxy-5-[7-amino-5-(2-amino-2-oxoethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(n2nnc3c(N)nn(CC(N)=O)c3c2=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C17H21N7O9/c1-6(25)30-5-9-13(31-7(2)26)14(32-8(3)27)17(33-9)24-16(29)12-11(20-22-24)15(19)21-23(12)4-10(18)28/h9,13-14,17H,4-5H2,1-3H3,(H2,18,28)(H2,19,21)
• InChIKey: VYTUNANYTJPWQJ-UHFFFAOYSA-N
• XLogP: -2.62
• TPSA: 222.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.40
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	2
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 [3,4-diacetyloxy-5-[7-amino-5-(2-amino-2-oxoethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [3,4-diacetyloxy-5-[7-amino-5-(2-amino-2-oxoethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate (CID 162466620) is [3,4-diacetyloxy-5-[7-amino-5-(2-amino-2-oxoethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [3,4-diacetyloxy-5-[7-amino-5-(2-amino-2-oxoethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [3,4-diacetyloxy-5-[7-amino-5-(2-amino-2-oxoethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(n2nnc3c(N)nn(CC(N)=O)c3c2=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4-diacetyloxy-5-[7-amino-5-(2-amino-2-oxoethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate?

The InChIKey is VYTUNANYTJPWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O9/c1-6(25)30-5-9-13(31-7(2)26)14(32-8(3)27)17(33-9)24-16(29)12-11(20-22-24)15(19)21-23(12)4-10(18)28/h9,13-14,17H,4-5H2,1-3H3,(H2,18,28)(H2,19,21).

What are the key properties of [3,4-diacetyloxy-5-[7-amino-5-(2-amino-2-oxoethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate?

[3,4-diacetyloxy-5-[7-amino-5-(2-amino-2-oxoethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate has a molecular weight of 467.40 g/mol, XLogP of -2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diacetyloxy-5-[7-amino-5-(2-amino-2-oxoethyl)-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 162466620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).