1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione

C16H23N5O4S — CID 2967214

IUPAC1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(SCC(=O)N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H23N5O4S/c1-10(2)21-12-13(18(3)16(24)19(4)14(12)23)17-15(21)26-9-11(22)20-5-7-25-8-6-20/h10H,5-9H2,1-4H3
InChIKeyAKPFXAYWEWZOQY-UHFFFAOYSA-N
MW381.46 g/mol
LogP-0.03
Rot. Bonds4

About 1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione

1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione (PubChem CID 2967214) has the molecular formula C16H23N5O4S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione
PubChem CID2967214
Molecular FormulaC16H23N5O4S
Molecular Weight381.46 g/mol
Exact Mass381.15
IUPAC Name1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(SCC(=O)N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H23N5O4S/c1-10(2)21-12-13(18(3)16(24)19(4)14(12)23)17-15(21)26-9-11(22)20-5-7-25-8-6-20/h10H,5-9H2,1-4H3
InChIKeyAKPFXAYWEWZOQY-UHFFFAOYSA-N
XLogP-0.03
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanylpurine-2,6-dione
CID 1083160
8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 5021808
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-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 7116816
6-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-propan-2-yl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 50927767
7-ethyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 3186650
1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrido[2,3-d]pyrimidine-2,4-dione
CID 7424416
8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione
CID 1172271
1,3,7-trimethyl-8-[[2-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,2,4-triazol-3-yl]sulfanyl]purine-2,6-dione
CID 5295355
2-(1,3-dimethyl-2,6-dioxo-7-propan-2-ylpurin-8-yl)sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3189509
3-(3-methylbutyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 16517277
7-[(2R)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 7214251

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione (CID 2967214) is 1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione is CC(C)n1c(SCC(=O)N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione?
The InChIKey is AKPFXAYWEWZOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4S/c1-10(2)21-12-13(18(3)16(24)19(4)14(12)23)17-15(21)26-9-11(22)20-5-7-25-8-6-20/h10H,5-9H2,1-4H3.
What are the key properties of 1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione?
1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione has a molecular weight of 381.46 g/mol, XLogP of -0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 2967214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).