1,3,7-trimethyl-8-[(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)methyl]purine-2,6-dione

C19H25N6O2+ — CID 153454337

IUPAC1,3,7-trimethyl-8-[(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(C[N+]3(C)CCCC3c3cccnc3)n2C)n(C)c1=O
InChIInChI=1S/C19H25N6O2/c1-22-15(21-17-16(22)18(26)24(3)19(27)23(17)2)12-25(4)10-6-8-14(25)13-7-5-9-20-11-13/h5,7,9,11,14H,6,8,10,12H2,1-4H3/q+1
InChIKeyANRRDNBMQGDYMN-UHFFFAOYSA-N
MW369.45 g/mol
LogP0.85
Rot. Bonds3

About 1,3,7-trimethyl-8-[(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)methyl]purine-2,6-dione

1,3,7-trimethyl-8-[(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)methyl]purine-2,6-dione (PubChem CID 153454337) has the molecular formula C19H25N6O2+ and a molecular weight of 369.45 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-[(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-[(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)methyl]purine-2,6-dione
PubChem CID153454337
Molecular FormulaC19H25N6O2+
Molecular Weight369.45 g/mol
Exact Mass369.20
IUPAC Name1,3,7-trimethyl-8-[(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(C[N+]3(C)CCCC3c3cccnc3)n2C)n(C)c1=O
InChIInChI=1S/C19H25N6O2/c1-22-15(21-17-16(22)18(26)24(3)19(27)23(17)2)12-25(4)10-6-8-14(25)13-7-5-9-20-11-13/h5,7,9,11,14H,6,8,10,12H2,1-4H3/q+1
InChIKeyANRRDNBMQGDYMN-UHFFFAOYSA-N
XLogP0.85
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine
CID 53298736
3-(1-methoxy-1-methylpyrrolidin-1-ium-2-yl)pyridine
CID 123680391
1,3,7-trimethyl-8-(methylaminomethyl)purine-2,6-dione
CID 82463865
1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one
CID 14767414
8-(cyclopropylmethylsulfonyl)-1,7-dimethyl-3-(pyridin-3-ylmethyl)purine-2,6-dione
CID 146283013
1,3-dimethyl-7-propyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
CID 860298
7-cyclopentyl-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7162089
8-[(3,4-dihydroxyphenyl)methyl]-1,3,7-trimethylpurine-2,6-dione
CID 70429632
8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione
CID 70693293
1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione
CID 6965347
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid
CID 91802206
6,8-dimethyl-3-(pyridin-3-ylmethylamino)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 16761612

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-[(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-[(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)methyl]purine-2,6-dione (CID 153454337) is 1,3,7-trimethyl-8-[(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-[(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-[(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)methyl]purine-2,6-dione is Cn1c(=O)c2c(nc(C[N+]3(C)CCCC3c3cccnc3)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-[(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)methyl]purine-2,6-dione?
The InChIKey is ANRRDNBMQGDYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N6O2/c1-22-15(21-17-16(22)18(26)24(3)19(27)23(17)2)12-25(4)10-6-8-14(25)13-7-5-9-20-11-13/h5,7,9,11,14H,6,8,10,12H2,1-4H3/q+1.
What are the key properties of 1,3,7-trimethyl-8-[(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)methyl]purine-2,6-dione?
1,3,7-trimethyl-8-[(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)methyl]purine-2,6-dione has a molecular weight of 369.45 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-[(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 153454337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).