methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanoate

C16H25N4O4S+ — CID 78202714

IUPACmethyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)SC1=[N+](CCC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C16H25N4O4S/c1-9(2)7-8-20-11-12(18(4)16(23)19(5)13(11)21)17-15(20)25-10(3)14(22)24-6/h9-11H,7-8H2,1-6H3/q+1
InChIKeyPGJJHAVCFJUOBF-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.00
Rot. Bonds5

About methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanoate

methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanoate (PubChem CID 78202714) has the molecular formula C16H25N4O4S+ and a molecular weight of 369.47 g/mol. Its IUPAC name is methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanoate
PubChem CID78202714
Molecular FormulaC16H25N4O4S+
Molecular Weight369.47 g/mol
Exact Mass369.16
IUPAC Namemethyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)SC1=[N+](CCC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C16H25N4O4S/c1-9(2)7-8-20-11-12(18(4)16(23)19(5)13(11)21)17-15(20)25-10(3)14(22)24-6/h9-11H,7-8H2,1-6H3/q+1
InChIKeyPGJJHAVCFJUOBF-UHFFFAOYSA-N
XLogP1.00
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanoate (CID 78202714) is methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanoate is COC(=O)C(C)SC1=[N+](CCC(C)C)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanoate?
The InChIKey is PGJJHAVCFJUOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N4O4S/c1-9(2)7-8-20-11-12(18(4)16(23)19(5)13(11)21)17-15(20)25-10(3)14(22)24-6/h9-11H,7-8H2,1-6H3/q+1.
What are the key properties of methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanoate?
methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanoate has a molecular weight of 369.47 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanoate is sourced from PubChem (CID 78202714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).