[3-(4-acetyloxyoxolan-2-yl)-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C31H39N6O9P — CID 169142441

About [3-(4-acetyloxyoxolan-2-yl)-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[3-(4-acetyloxyoxolan-2-yl)-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 169142441) has the molecular formula C31H39N6O9P and a molecular weight of 670.66 g/mol. Its IUPAC name is [3-(4-acetyloxyoxolan-2-yl)-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

• Compound Name: [3-(4-acetyloxyoxolan-2-yl)-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
• PubChem CID: 169142441
• Molecular Formula: C31H39N6O9P
• Molecular Weight: 670.66 g/mol
• Exact Mass: 670.25
• IUPAC Name: [3-(4-acetyloxyoxolan-2-yl)-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
• SMILES: COCc1cc2c(Nc3cc(C4CC(OC(C)=O)CO4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OP(O)O)nccn2n1
• InChI: InChI=1S/C31H39N6O9P/c1-18-9-19(2)29(26(10-18)46-47(40)41)31(4,5)14-28(39)44-17-37-27(13-23(35-37)25-12-22(16-43-25)45-20(3)38)33-30-24-11-21(15-42-6)34-36(24)8-7-32-30/h7-11,13,22,25,40-41H,12,14-17H2,1-6H3,(H,32,33)
• InChIKey: OEOOCXOMLUKIPO-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 180.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.66
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(4-acetyloxyoxolan-2-yl)-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?

The IUPAC name of [3-(4-acetyloxyoxolan-2-yl)-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 169142441) is [3-(4-acetyloxyoxolan-2-yl)-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

What is the SMILES notation for [3-(4-acetyloxyoxolan-2-yl)-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?

The canonical SMILES for [3-(4-acetyloxyoxolan-2-yl)-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate is COCc1cc2c(Nc3cc(C4CC(OC(C)=O)CO4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OP(O)O)nccn2n1.

What is the InChIKey of [3-(4-acetyloxyoxolan-2-yl)-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?

The InChIKey is OEOOCXOMLUKIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N6O9P/c1-18-9-19(2)29(26(10-18)46-47(40)41)31(4,5)14-28(39)44-17-37-27(13-23(35-37)25-12-22(16-43-25)45-20(3)38)33-30-24-11-21(15-42-6)34-36(24)8-7-32-30/h7-11,13,22,25,40-41H,12,14-17H2,1-6H3,(H,32,33).

What are the key properties of [3-(4-acetyloxyoxolan-2-yl)-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?

[3-(4-acetyloxyoxolan-2-yl)-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 670.66 g/mol, XLogP of 4.28, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-acetyloxyoxolan-2-yl)-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 169142441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).