methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate

C14H18N4O4S — CID 3481736

IUPACmethyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
SMILESC=C(C)Cn1c(SC(C)C(=O)OC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H18N4O4S/c1-7(2)6-18-9-10(17(4)13(21)16-11(9)19)15-14(18)23-8(3)12(20)22-5/h8H,1,6H2,2-5H3,(H,16,19,21)
InChIKeyATQCVUQVLBFMBK-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.65
Rot. Bonds5

About methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate

methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate (PubChem CID 3481736) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
PubChem CID3481736
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Namemethyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
SMILESC=C(C)Cn1c(SC(C)C(=O)OC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H18N4O4S/c1-7(2)6-18-9-10(17(4)13(21)16-11(9)19)15-14(18)23-8(3)12(20)22-5/h8H,1,6H2,2-5H3,(H,16,19,21)
InChIKeyATQCVUQVLBFMBK-UHFFFAOYSA-N
XLogP0.65
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 987849
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
methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylpropanoate
CID 988092
methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 985886
3-methyl-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione
CID 776774
3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione
CID 776792
methyl (2S)-2-[3-methyl-2,6-dioxo-7-(3-phenoxypropyl)purin-8-yl]sulfanylpropanoate
CID 30842860
3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione
CID 700098
8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 776805
methyl (2S)-2-[7-(2-amino-2-oxoethyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 97042242
ethyl 2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 3125687

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate?
The IUPAC name of methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate (CID 3481736) is methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate is C=C(C)Cn1c(SC(C)C(=O)OC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate?
The InChIKey is ATQCVUQVLBFMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-7(2)6-18-9-10(17(4)13(21)16-11(9)19)15-14(18)23-8(3)12(20)22-5/h8H,1,6H2,2-5H3,(H,16,19,21).
What are the key properties of methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate?
methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate has a molecular weight of 338.39 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate is sourced from PubChem (CID 3481736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).