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

C20H27N7O3S — CID 41106130

IUPAC8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione
SMILESCc1ccnc(SCCCn2c(N3C[C@@H](C)O[C@H](C)C3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C20H27N7O3S/c1-12-6-7-21-18(22-12)31-9-5-8-27-15-16(25(4)20(29)24-17(15)28)23-19(27)26-10-13(2)30-14(3)11-26/h6-7,13-14H,5,8-11H2,1-4H3,(H,24,28,29)/t13-,14-/m1/s1
InChIKeyZBDIBSQCYNYKJY-ZIAGYGMSSA-N
MW445.55 g/mol
LogP1.32
Rot. Bonds6

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

8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione (PubChem CID 41106130) has the molecular formula C20H27N7O3S and a molecular weight of 445.55 g/mol. Its IUPAC name is 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione
PubChem CID41106130
Molecular FormulaC20H27N7O3S
Molecular Weight445.55 g/mol
Exact Mass445.19
IUPAC Name8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione
SMILESCc1ccnc(SCCCn2c(N3C[C@@H](C)O[C@H](C)C3)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIInChI=1S/C20H27N7O3S/c1-12-6-7-21-18(22-12)31-9-5-8-27-15-16(25(4)20(29)24-17(15)28)23-19(27)26-10-13(2)30-14(3)11-26/h6-7,13-14H,5,8-11H2,1-4H3,(H,24,28,29)/t13-,14-/m1/s1
InChIKeyZBDIBSQCYNYKJY-ZIAGYGMSSA-N
XLogP1.32
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-8-[(3S)-3-methylpiperidin-1-yl]-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione
CID 7011867
7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione
CID 41106078
7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione
CID 25339931
3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 7008372
8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 4283087
7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione
CID 41299976
8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione
CID 41106072
8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione
CID 4897575
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1394969
8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 7023479
7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione
CID 98378464
1,3-dimethyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2989533

Frequently Asked Questions

What is the IUPAC name of 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione?
The IUPAC name of 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione (CID 41106130) is 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione.
What is the SMILES notation for 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione?
The canonical SMILES for 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione is Cc1ccnc(SCCCn2c(N3C[C@@H](C)O[C@H](C)C3)nc3c2c(=O)[nH]c(=O)n3C)n1.
What is the InChIKey of 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione?
The InChIKey is ZBDIBSQCYNYKJY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H27N7O3S/c1-12-6-7-21-18(22-12)31-9-5-8-27-15-16(25(4)20(29)24-17(15)28)23-19(27)26-10-13(2)30-14(3)11-26/h6-7,13-14H,5,8-11H2,1-4H3,(H,24,28,29)/t13-,14-/m1/s1.
What are the key properties of 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione?
8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione has a molecular weight of 445.55 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-7-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione is sourced from PubChem (CID 41106130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).