3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione

C20H29N6O3+ — CID 73338279

IUPAC3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)CN1C(=O)C2C(=NC(n3nc(C)c(C)c3C)=[N+]2CCC(C)C)N(C)C1=O
InChIInChI=1S/C20H29N6O3/c1-11(2)8-9-24-16-17(21-19(24)26-15(6)13(4)14(5)22-26)23(7)20(29)25(18(16)28)10-12(3)27/h11,16H,8-10H2,1-7H3/q+1
InChIKeySNNHYSCJDGFYSP-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.33
Rot. Bonds5

About 3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione

3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione (PubChem CID 73338279) has the molecular formula C20H29N6O3+ and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
PubChem CID73338279
Molecular FormulaC20H29N6O3+
Molecular Weight401.49 g/mol
Exact Mass401.23
IUPAC Name3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)CN1C(=O)C2C(=NC(n3nc(C)c(C)c3C)=[N+]2CCC(C)C)N(C)C1=O
InChIInChI=1S/C20H29N6O3/c1-11(2)8-9-24-16-17(21-19(24)26-15(6)13(4)14(5)22-26)23(7)20(29)25(18(16)28)10-12(3)27/h11,16H,8-10H2,1-7H3/q+1
InChIKeySNNHYSCJDGFYSP-UHFFFAOYSA-N
XLogP1.33
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338266
methyl 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate
CID 73338231
3-methyl-1-(2-methylprop-2-enyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338283
3-methyl-7-propan-2-yl-1-propyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338249
8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)-1-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
CID 73338407
benzyl 2-[3-methyl-2,6-dioxo-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-1-yl]acetate
CID 74532372
3-methyl-1-(2-morpholin-4-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338290
ethyl 2-[8-(3,5-dimethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate
CID 73338009
1-[(4-methoxyphenyl)methyl]-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 75118096
1-[(4-fluorophenyl)methyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338200
4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73328502
8-(3,5-dimethylpyrazol-1-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73338061

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione (CID 73338279) is 3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione is CC(=O)CN1C(=O)C2C(=NC(n3nc(C)c(C)c3C)=[N+]2CCC(C)C)N(C)C1=O.
What is the InChIKey of 3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
The InChIKey is SNNHYSCJDGFYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N6O3/c1-11(2)8-9-24-16-17(21-19(24)26-15(6)13(4)14(5)22-26)23(7)20(29)25(18(16)28)10-12(3)27/h11,16H,8-10H2,1-7H3/q+1.
What are the key properties of 3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione?
3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione has a molecular weight of 401.49 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylbutyl)-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73338279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).