propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate

C14H21N4O4S+ — CID 74526081

IUPACpropyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
SMILESCCCOC(=O)CSC1=[N+](CC)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C14H21N4O4S/c1-5-7-22-9(19)8-23-13-15-11-10(18(13)6-2)12(20)17(4)14(21)16(11)3/h10H,5-8H2,1-4H3/q+1
InChIKeyCABAZAFIAGZTDN-UHFFFAOYSA-N
MW341.41 g/mol
LogP0.37
Rot. Bonds5

About propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate

propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate (PubChem CID 74526081) has the molecular formula C14H21N4O4S+ and a molecular weight of 341.41 g/mol. Its IUPAC name is propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
PubChem CID74526081
Molecular FormulaC14H21N4O4S+
Molecular Weight341.41 g/mol
Exact Mass341.13
IUPAC Namepropyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
SMILESCCCOC(=O)CSC1=[N+](CC)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C14H21N4O4S/c1-5-7-22-9(19)8-23-13-15-11-10(18(13)6-2)12(20)17(4)14(21)16(11)3/h10H,5-8H2,1-4H3/q+1
InChIKeyCABAZAFIAGZTDN-UHFFFAOYSA-N
XLogP0.37
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-[(3-methyl-2,6-dioxo-1,7-dipentyl-4,5-dihydropurin-8-yl)sulfanyl]butanoate
CID 69264193
ethyl 2-[[9-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-8-yl]sulfanyl]acetate
CID 72727445
2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetic acid
CID 73257424
ethyl 4-[2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 73327343
Ethyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate
CID 74157352
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
Methyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 74526089
7-ethyl-8-(2-hydroxyethylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74526118
7-ethyl-8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74526119
7-ethyl-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74526120
7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione
CID 74526121

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate?
The IUPAC name of propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate (CID 74526081) is propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate.
What is the SMILES notation for propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate?
The canonical SMILES for propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate is CCCOC(=O)CSC1=[N+](CC)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate?
The InChIKey is CABAZAFIAGZTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N4O4S/c1-5-7-22-9(19)8-23-13-15-11-10(18(13)6-2)12(20)17(4)14(21)16(11)3/h10H,5-8H2,1-4H3/q+1.
What are the key properties of propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate?
propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate has a molecular weight of 341.41 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate is sourced from PubChem (CID 74526081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).