7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione

C20H26ClN5O4 — CID 41475940

IUPAC7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
SMILESCC(C)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN5O4/c1-12(2)9-22-19-23-17-16(18(28)25(4)20(29)24(17)3)26(19)10-14(27)11-30-15-7-5-13(21)6-8-15/h5-8,12,14,27H,9-11H2,1-4H3,(H,22,23)/t14-/m1/s1
InChIKeyLSMOJTYRRXAOKN-CQSZACIVSA-N
MW435.91 g/mol
LogP1.59
Rot. Bonds8

About 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione

7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione (PubChem CID 41475940) has the molecular formula C20H26ClN5O4 and a molecular weight of 435.91 g/mol. Its IUPAC name is 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
PubChem CID41475940
Molecular FormulaC20H26ClN5O4
Molecular Weight435.91 g/mol
Exact Mass435.17
IUPAC Name7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
SMILESCC(C)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN5O4/c1-12(2)9-22-19-23-17-16(18(28)25(4)20(29)24(17)3)26(19)10-14(27)11-30-15-7-5-13(21)6-8-15/h5-8,12,14,27H,9-11H2,1-4H3,(H,22,23)/t14-/m1/s1
InChIKeyLSMOJTYRRXAOKN-CQSZACIVSA-N
XLogP1.59
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione with MolForge

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Related Compounds

7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 41475913
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 41475899
8-(butylamino)-7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 41475936
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 41435141
7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3159067
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 4264621
8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40589118
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 16805172
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 42476665
7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 980840

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione?
The IUPAC name of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione (CID 41475940) is 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione?
The canonical SMILES for 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione is CC(C)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione?
The InChIKey is LSMOJTYRRXAOKN-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26ClN5O4/c1-12(2)9-22-19-23-17-16(18(28)25(4)20(29)24(17)3)26(19)10-14(27)11-30-15-7-5-13(21)6-8-15/h5-8,12,14,27H,9-11H2,1-4H3,(H,22,23)/t14-/m1/s1.
What are the key properties of 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione?
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione has a molecular weight of 435.91 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione is sourced from PubChem (CID 41475940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).