8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione

C17H25N5O4 — CID 25338180

IUPAC8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
SMILESCC(=O)[C@@H](C)n1c(CN2C[C@@H](C)O[C@@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H25N5O4/c1-9-6-21(7-10(2)26-9)8-13-18-15-14(22(13)11(3)12(4)23)16(24)19-17(25)20(15)5/h9-11H,6-8H2,1-5H3,(H,19,24,25)/t9-,10+,11-/m1/s1
InChIKeyOSRCOTWWVHVXDX-OUAUKWLOSA-N
MW363.42 g/mol
LogP0.18
Rot. Bonds4

About 8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione

8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione (PubChem CID 25338180) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is 8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione.

Molecular Properties

Compound Name8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
PubChem CID25338180
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Name8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
SMILESCC(=O)[C@@H](C)n1c(CN2C[C@@H](C)O[C@@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H25N5O4/c1-9-6-21(7-10(2)26-9)8-13-18-15-14(22(13)11(3)12(4)23)16(24)19-17(25)20(15)5/h9-11H,6-8H2,1-5H3,(H,19,24,25)/t9-,10+,11-/m1/s1
InChIKeyOSRCOTWWVHVXDX-OUAUKWLOSA-N
XLogP0.18
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
CID 28874890
8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 28874864
8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 29035843
8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 3126123
7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione
CID 29054725
7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione
CID 29035256
8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3255105
8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 5129241
3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione
CID 70556316
(7S)-4,7-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 840604
8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione
CID 67735598
ethyl (2R)-2-[8-[(dipropylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]-3-oxobutanoate
CID 7137268

Frequently Asked Questions

What is the IUPAC name of 8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione?
The IUPAC name of 8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione (CID 25338180) is 8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione.
What is the SMILES notation for 8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione?
The canonical SMILES for 8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione is CC(=O)[C@@H](C)n1c(CN2C[C@@H](C)O[C@@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione?
The InChIKey is OSRCOTWWVHVXDX-OUAUKWLOSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-9-6-21(7-10(2)26-9)8-13-18-15-14(22(13)11(3)12(4)23)16(24)19-17(25)20(15)5/h9-11H,6-8H2,1-5H3,(H,19,24,25)/t9-,10+,11-/m1/s1.
What are the key properties of 8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione?
8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione has a molecular weight of 363.42 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione is sourced from PubChem (CID 25338180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).