7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione

C19H22N4O4S — CID 41476012

IUPAC7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione
SMILESC=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1C
InChIInChI=1S/C19H22N4O4S/c1-4-9-28-19-20-16-15(17(25)21-18(26)22(16)3)23(19)10-13(24)11-27-14-8-6-5-7-12(14)2/h4-8,13,24H,1,9-11H2,2-3H3,(H,21,25,26)/t13-/m0/s1
InChIKeyNBWGSAIBCIVQGI-ZDUSSCGKSA-N
MW402.48 g/mol
LogP1.45
Rot. Bonds8

About 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione

7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione (PubChem CID 41476012) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione
PubChem CID41476012
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione
SMILESC=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1C
InChIInChI=1S/C19H22N4O4S/c1-4-9-28-19-20-16-15(17(25)21-18(26)22(16)3)23(19)10-13(24)11-27-14-8-6-5-7-12(14)2/h4-8,13,24H,1,9-11H2,2-3H3,(H,21,25,26)/t13-/m0/s1
InChIKeyNBWGSAIBCIVQGI-ZDUSSCGKSA-N
XLogP1.45
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 41036449
8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 981063
8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione
CID 7853100
8-hydrazinyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 7007070
8-(ethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 3132253
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione
CID 91901253
2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid
CID 3255059
8-[(2Z)-2-benzylidenehydrazinyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40893474
7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione
CID 1115621
8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 981019
2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium
CID 7109210
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione
CID 3107976

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione (CID 41476012) is 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione is C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1C.
What is the InChIKey of 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione?
The InChIKey is NBWGSAIBCIVQGI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-4-9-28-19-20-16-15(17(25)21-18(26)22(16)3)23(19)10-13(24)11-27-14-8-6-5-7-12(14)2/h4-8,13,24H,1,9-11H2,2-3H3,(H,21,25,26)/t13-/m0/s1.
What are the key properties of 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione?
7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione has a molecular weight of 402.48 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione is sourced from PubChem (CID 41476012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).