methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate

C18H20N4O4S — CID 985886

IUPACmethyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate
SMILESCOC(=O)[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1
InChIInChI=1S/C18H20N4O4S/c1-10-5-7-12(8-6-10)9-22-13-14(21(3)17(25)20-15(13)23)19-18(22)27-11(2)16(24)26-4/h5-8,11H,9H2,1-4H3,(H,20,23,25)/t11-/m1/s1
InChIKeyXCOAVCGPAJOJAP-LLVKDONJSA-N
MW388.45 g/mol
LogP1.43
Rot. Bonds5

About methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate

methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate (PubChem CID 985886) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate
PubChem CID985886
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Namemethyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate
SMILESCOC(=O)[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1
InChIInChI=1S/C18H20N4O4S/c1-10-5-7-12(8-6-10)9-22-13-14(21(3)17(25)20-15(13)23)19-18(22)27-11(2)16(24)26-4/h5-8,11H,9H2,1-4H3,(H,20,23,25)/t11-/m1/s1
InChIKeyXCOAVCGPAJOJAP-LLVKDONJSA-N
XLogP1.43
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3123428
methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 987849
methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate
CID 988092
methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 3481736
methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate
CID 30842860
7-[(4-chlorophenyl)methyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 654630
ethyl (2S)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594254
ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594249
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 5310016
7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158
3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3521785

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate (CID 985886) is methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate is COC(=O)[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1.
What is the InChIKey of methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate?
The InChIKey is XCOAVCGPAJOJAP-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-10-5-7-12(8-6-10)9-22-13-14(21(3)17(25)20-15(13)23)19-18(22)27-11(2)16(24)26-4/h5-8,11H,9H2,1-4H3,(H,20,23,25)/t11-/m1/s1.
What are the key properties of methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate?
methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate has a molecular weight of 388.45 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate is sourced from PubChem (CID 985886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).