1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione

C18H28N5O3+ — CID 6965347

IUPAC1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione
SMILESCC(=O)[C@H](C)n1c(C[NH+]2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H27N5O3/c1-11-8-6-7-9-22(11)10-14-19-16-15(23(14)12(2)13(3)24)17(25)21(5)18(26)20(16)4/h11-12H,6-10H2,1-5H3/p+1/t11-,12+/m1/s1
InChIKeyMQKAQMACPRDHFY-NEPJUHHUSA-O
MW362.45 g/mol
LogP-0.46
Rot. Bonds4

About 1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione

1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione (PubChem CID 6965347) has the molecular formula C18H28N5O3+ and a molecular weight of 362.45 g/mol. Its IUPAC name is 1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione
PubChem CID6965347
Molecular FormulaC18H28N5O3+
Molecular Weight362.45 g/mol
Exact Mass362.22
IUPAC Name1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione
SMILESCC(=O)[C@H](C)n1c(C[NH+]2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H27N5O3/c1-11-8-6-7-9-22(11)10-14-19-16-15(23(14)12(2)13(3)24)17(25)21(5)18(26)20(16)4/h11-12H,6-10H2,1-5H3/p+1/t11-,12+/m1/s1
InChIKeyMQKAQMACPRDHFY-NEPJUHHUSA-O
XLogP-0.46
TPSA83.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione with MolForge

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Related Compounds

8-(azepan-1-yl)-1,3-dimethyl-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione
CID 752618
8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 3137578
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
CID 40789284
benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium
CID 6965344
1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione
CID 5043637
7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione
CID 7011770
(4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509725
6-butan-2-yl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
CID 16610518
3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18576922
8-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 3189513
1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6950434
6-ethyl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
CID 6484618

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione (CID 6965347) is 1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione is CC(=O)[C@H](C)n1c(C[NH+]2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione?
The InChIKey is MQKAQMACPRDHFY-NEPJUHHUSA-O. The full InChI is InChI=1S/C18H27N5O3/c1-11-8-6-7-9-22(11)10-14-19-16-15(23(14)12(2)13(3)24)17(25)21(5)18(26)20(16)4/h11-12H,6-10H2,1-5H3/p+1/t11-,12+/m1/s1.
What are the key properties of 1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione?
1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione has a molecular weight of 362.45 g/mol, XLogP of -0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione is sourced from PubChem (CID 6965347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).