methyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate

C12H18N4O4S — CID 74526089

IUPACmethyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate
SMILESCOC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1C(C)C
InChIInChI=1S/C12H18N4O4S/c1-6(2)16-8-9(15(3)11(19)14-10(8)18)13-12(16)21-5-7(17)20-4/h6,8-9H,5H2,1-4H3,(H,14,18,19)
InChIKeyREVPONMDCXCIQN-UHFFFAOYSA-N
MW314.37 g/mol
LogP-0.15
Rot. Bonds3

About methyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate

methyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate (PubChem CID 74526089) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate
PubChem CID74526089
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Namemethyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate
SMILESCOC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1C(C)C
InChIInChI=1S/C12H18N4O4S/c1-6(2)16-8-9(15(3)11(19)14-10(8)18)13-12(16)21-5-7(17)20-4/h6,8-9H,5H2,1-4H3,(H,14,18,19)
InChIKeyREVPONMDCXCIQN-UHFFFAOYSA-N
XLogP-0.15
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate with MolForge

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Related Compounds

3,7-Dimethyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione
CID 45023590
Methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
CID 45053491
2-[(7-Ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetic acid
CID 73257439
8-(2-Hydroxyethylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 73282318
Methyl 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 73328928
3-Methyl-7-(2-methylpropyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 73329126
3-Methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 73453235
2-[[3-Methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide
CID 73453236
3-[(7-Hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid
CID 74476847
propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
CID 74526081
Methyl 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 74526082
Methyl 3-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoate
CID 74526088

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate (CID 74526089) is methyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate is COC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1C(C)C.
What is the InChIKey of methyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate?
The InChIKey is REVPONMDCXCIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-6(2)16-8-9(15(3)11(19)14-10(8)18)13-12(16)21-5-7(17)20-4/h6,8-9H,5H2,1-4H3,(H,14,18,19).
What are the key properties of methyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate?
methyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate has a molecular weight of 314.37 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate is sourced from PubChem (CID 74526089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).