8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3,7-trimethylpurine-2,6-dione

C14H21N5O3 — CID 941006

IUPAC8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3,7-trimethylpurine-2,6-dione
SMILESC[C@@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C)C[C@H](C)O1
InChIInChI=1S/C14H21N5O3/c1-8-6-19(7-9(2)22-8)13-15-11-10(16(13)3)12(20)18(5)14(21)17(11)4/h8-9H,6-7H2,1-5H3/t8-,9+
InChIKeyTZQCCBWIDXVJHM-DTORHVGOSA-N
MW307.35 g/mol
LogP-0.42
Rot. Bonds1

About 8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3,7-trimethylpurine-2,6-dione

8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 941006) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID941006
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3,7-trimethylpurine-2,6-dione
SMILESC[C@@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C)C[C@H](C)O1
InChIInChI=1S/C14H21N5O3/c1-8-6-19(7-9(2)22-8)13-15-11-10(16(13)3)12(20)18(5)14(21)17(11)4/h8-9H,6-7H2,1-5H3/t8-,9+
InChIKeyTZQCCBWIDXVJHM-DTORHVGOSA-N
XLogP-0.42
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid
CID 42109325
8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione
CID 41106072
1-[(3,4-dichlorophenyl)methyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,7-dimethylpurine-2,6-dione
CID 7006959
1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 706307
1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6950434
5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3,6-trimethylpyrazolo[4,5-d]pyrimidin-7-one
CID 39893958
6-(2,6-dimethylmorpholin-4-yl)-7,9-dimethylpurin-8-one
CID 163347986
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
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 25346307
7-[(4-bromophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 28769175
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 57499233

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3,7-trimethylpurine-2,6-dione (CID 941006) is 8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3,7-trimethylpurine-2,6-dione is C[C@@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C)C[C@H](C)O1.
What is the InChIKey of 8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is TZQCCBWIDXVJHM-DTORHVGOSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-8-6-19(7-9(2)22-8)13-15-11-10(16(13)3)12(20)18(5)14(21)17(11)4/h8-9H,6-7H2,1-5H3/t8-,9+.
What are the key properties of 8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3,7-trimethylpurine-2,6-dione?
8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 307.35 g/mol, XLogP of -0.42, 1 rotatable bonds, 0 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]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 941006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).