methyl 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate

C19H22N4O4S — CID 645499

IUPACmethyl 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1
InChIInChI=1S/C19H22N4O4S/c1-12(17(25)27-3)28-19-20-15-14(16(24)21-18(26)22(15)2)23(19)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,21,24,26)
InChIKeyLYRUSFDONVWEBH-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.71
Rot. Bonds7

About methyl 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate

methyl 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate (PubChem CID 645499) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is methyl 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate
PubChem CID645499
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Namemethyl 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1
InChIInChI=1S/C19H22N4O4S/c1-12(17(25)27-3)28-19-20-15-14(16(24)21-18(26)22(15)2)23(19)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,21,24,26)
InChIKeyLYRUSFDONVWEBH-UHFFFAOYSA-N
XLogP1.71
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate with MolForge

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Related Compounds

Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
B-Raf IN 14
CID 985658
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
8-[(4-Fluorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 711807
Stk237441
CID 2785128
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-phenylethenyl)-, (E)-
CID 6448583
8-Benzylsulfanyl-3,7-dimethylpurine-2,6-dione
CID 747947
1,3-Dimethyl-8-(methylamino)-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 783993

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate?
The IUPAC name of methyl 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate (CID 645499) is methyl 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate is COC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1.
What is the InChIKey of methyl 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate?
The InChIKey is LYRUSFDONVWEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-12(17(25)27-3)28-19-20-15-14(16(24)21-18(26)22(15)2)23(19)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,21,24,26).
What are the key properties of methyl 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate?
methyl 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate has a molecular weight of 402.48 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate is sourced from PubChem (CID 645499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).