7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione

C19H24N4O4S — CID 646641

IUPAC7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
SMILESCc1ccccc1OCC(O)Cn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H24N4O4S/c1-11(2)28-19-20-16-15(17(25)21-18(26)22(16)4)23(19)9-13(24)10-27-14-8-6-5-7-12(14)3/h5-8,11,13,24H,9-10H2,1-4H3,(H,21,25,26)
InChIKeyNVQSEQBVUMYANE-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.67
Rot. Bonds7

About 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione

7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione (PubChem CID 646641) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
PubChem CID646641
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
SMILESCc1ccccc1OCC(O)Cn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H24N4O4S/c1-11(2)28-19-20-16-15(17(25)21-18(26)22(16)4)23(19)9-13(24)10-27-14-8-6-5-7-12(14)3/h5-8,11,13,24H,9-10H2,1-4H3,(H,21,25,26)
InChIKeyNVQSEQBVUMYANE-UHFFFAOYSA-N
XLogP1.67
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione with MolForge

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Related Compounds

1H-Purine-2,6-dione, 3,7-dihydro-8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084966
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
7-(2-Hydroxy-3-(2-methylphenoxy)propyl)-8-((3-methoxypropyl)amino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 3830600
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-hydroxyethyl)amino)-3-methyl-7-(2-phenoxyethyl)-
CID 3064731
8-Ethylsulfanyl-7-(2-hydroxy-3-o-tolyloxy-propyl)-3-methyl-3,7-dihydro-purine-2,6-dione
CID 647800
8-(Dimethylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 939345
7-(2-Hydroxy-3-phenoxypropyl)-8-[(3-methoxypropyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 662716
Benzyl 2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 3152999
1,3-Dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione
CID 4808153
7-((3-ethylphenoxy)methyl)-1,3-dimethyl-6,7-dihydrooxazolo[2,3-f]purine-2,4(1H,3H)-dione
CID 6485857
7-((4-ethylphenoxy)methyl)-1-methyl-6,7-dihydrooxazolo[2,3-f]purine-2,4(1H,3H)-dione
CID 6485858
8-[2-(4-Methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 71455926

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione (CID 646641) is 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione is Cc1ccccc1OCC(O)Cn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione?
The InChIKey is NVQSEQBVUMYANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-11(2)28-19-20-16-15(17(25)21-18(26)22(16)4)23(19)9-13(24)10-27-14-8-6-5-7-12(14)3/h5-8,11,13,24H,9-10H2,1-4H3,(H,21,25,26).
What are the key properties of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione?
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione has a molecular weight of 404.49 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione is sourced from PubChem (CID 646641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).