1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate

C20H20F3N6O5P — CID 136502871

IUPAC1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate
SMILESCCCC(OP(=O)(O)O)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2nc[nH]c(=O)c21
InChIInChI=1S/C20H20F3N6O5P/c1-2-4-15(34-35(31,32)33)29-16-17(24-11-25-19(16)30)27-18(29)13-8-26-28(10-13)9-12-5-3-6-14(7-12)20(21,22)23/h3,5-8,10-11,15H,2,4,9H2,1H3,(H,24,25,30)(H2,31,32,33)
InChIKeyVHJPUWINWOURQF-UHFFFAOYSA-N
MW512.39 g/mol
LogP3.46
Rot. Bonds8

About 1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate

1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate (PubChem CID 136502871) has the molecular formula C20H20F3N6O5P and a molecular weight of 512.39 g/mol. Its IUPAC name is 1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate.

Molecular Properties

Compound Name1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate
PubChem CID136502871
Molecular FormulaC20H20F3N6O5P
Molecular Weight512.39 g/mol
Exact Mass512.12
IUPAC Name1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate
SMILESCCCC(OP(=O)(O)O)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2nc[nH]c(=O)c21
InChIInChI=1S/C20H20F3N6O5P/c1-2-4-15(34-35(31,32)33)29-16-17(24-11-25-19(16)30)27-18(29)13-8-26-28(10-13)9-12-5-3-6-14(7-12)20(21,22)23/h3,5-8,10-11,15H,2,4,9H2,1H3,(H,24,25,30)(H2,31,32,33)
InChIKeyVHJPUWINWOURQF-UHFFFAOYSA-N
XLogP3.46
TPSA148.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid
CID 136631839
[1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylpropyl] propan-2-yl hydrogen phosphate
CID 66630709
1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate
CID 139477192
3-ethyl-7-(1-propan-2-yloxypropyl)-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2H-purin-6-one
CID 139476409
9-[2-(difluoromethoxy)propyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one
CID 136651810
1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethanol
CID 62730727
S-ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carbothioate
CID 170727480
9-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one
CID 174654536
1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344336
1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one
CID 62728193
1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one
CID 46913272
(2S)-3-methyl-2-[[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,7-dihydropurin-2-yl]-propylamino]butanoic acid
CID 136630978

Frequently Asked Questions

What is the IUPAC name of 1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate?
The IUPAC name of 1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate (CID 136502871) is 1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate.
What is the SMILES notation for 1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate?
The canonical SMILES for 1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate is CCCC(OP(=O)(O)O)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2nc[nH]c(=O)c21.
What is the InChIKey of 1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate?
The InChIKey is VHJPUWINWOURQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N6O5P/c1-2-4-15(34-35(31,32)33)29-16-17(24-11-25-19(16)30)27-18(29)13-8-26-28(10-13)9-12-5-3-6-14(7-12)20(21,22)23/h3,5-8,10-11,15H,2,4,9H2,1H3,(H,24,25,30)(H2,31,32,33).
What are the key properties of 1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate?
1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate has a molecular weight of 512.39 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate is sourced from PubChem (CID 136502871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).