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

C21H29N7O9 — CID 162466699

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

[3,4-diacetyloxy-5-[7-[3-(dimethylamino)propanoylamino]-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate (PubChem CID 162466699) has the molecular formula C21H29N7O9 and a molecular weight of 523.50 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-[7-[3-(dimethylamino)propanoylamino]-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4-diacetyloxy-5-[7-[3-(dimethylamino)propanoylamino]-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 162466699
• Molecular Formula: C21H29N7O9
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.20
• IUPAC Name: [3,4-diacetyloxy-5-[7-[3-(dimethylamino)propanoylamino]-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(n2nnc3c(NC(=O)CCN(C)C)nn(C)c3c2=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C21H29N7O9/c1-10(29)34-9-13-17(35-11(2)30)18(36-12(3)31)21(37-13)28-20(33)16-15(23-25-28)19(24-27(16)6)22-14(32)7-8-26(4)5/h13,17-18,21H,7-9H2,1-6H3,(H,22,24,32)
• InChIKey: LDDPLTGNACUFHV-UHFFFAOYSA-N
• XLogP: -1.26
• TPSA: 186.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	-1.26
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 [3,4-diacetyloxy-5-[7-[3-(dimethylamino)propanoylamino]-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [3,4-diacetyloxy-5-[7-[3-(dimethylamino)propanoylamino]-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate (CID 162466699) is [3,4-diacetyloxy-5-[7-[3-(dimethylamino)propanoylamino]-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate.

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

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

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

The InChIKey is LDDPLTGNACUFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O9/c1-10(29)34-9-13-17(35-11(2)30)18(36-12(3)31)21(37-13)28-20(33)16-15(23-25-28)19(24-27(16)6)22-14(32)7-8-26(4)5/h13,17-18,21H,7-9H2,1-6H3,(H,22,24,32).

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

[3,4-diacetyloxy-5-[7-[3-(dimethylamino)propanoylamino]-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate has a molecular weight of 523.50 g/mol, XLogP of -1.26, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diacetyloxy-5-[7-[3-(dimethylamino)propanoylamino]-5-methyl-4-oxopyrazolo[4,5-d]triazin-3-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 162466699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).