ethyl 2-[[9-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-8-yl]sulfanyl]acetate

C13H19N4O5S+ — CID 72727445

IUPACethyl 2-[[9-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-8-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=NC2C(=O)N(C)C(=O)N(C)C2=[N+]1CCO
InChIInChI=1S/C13H19N4O5S/c1-4-22-8(19)7-23-12-14-9-10(17(12)5-6-18)15(2)13(21)16(3)11(9)20/h9,18H,4-7H2,1-3H3/q+1
InChIKeySKDCBTOTBFYTRH-UHFFFAOYSA-N
MW343.39 g/mol
LogP-1.05
Rot. Bonds5

About ethyl 2-[[9-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-8-yl]sulfanyl]acetate

ethyl 2-[[9-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-8-yl]sulfanyl]acetate (PubChem CID 72727445) has the molecular formula C13H19N4O5S+ and a molecular weight of 343.39 g/mol. Its IUPAC name is ethyl 2-[[9-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-8-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[9-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-8-yl]sulfanyl]acetate
PubChem CID72727445
Molecular FormulaC13H19N4O5S+
Molecular Weight343.39 g/mol
Exact Mass343.11
IUPAC Nameethyl 2-[[9-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-8-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=NC2C(=O)N(C)C(=O)N(C)C2=[N+]1CCO
InChIInChI=1S/C13H19N4O5S/c1-4-22-8(19)7-23-12-14-9-10(17(12)5-6-18)15(2)13(21)16(3)11(9)20/h9,18H,4-7H2,1-3H3/q+1
InChIKeySKDCBTOTBFYTRH-UHFFFAOYSA-N
XLogP-1.05
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[9-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-8-yl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate
CID 74157352
propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
CID 74526081
7-ethyl-8-(2-hydroxyethylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74526118
7-ethyl-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74526120
ethyl 2-(4-methyl-1,3-dioxo-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-2-yl)acetate
CID 78202138
2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid
CID 78204381
methyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
CID 78204487
2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid
CID 78208191
propan-2-yl 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
CID 78208579
Butyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate
CID 78301658
2-[[7-(2-Methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetic acid
CID 78303863

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[9-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-8-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[9-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-8-yl]sulfanyl]acetate (CID 72727445) is ethyl 2-[[9-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-8-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[9-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-8-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[9-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-8-yl]sulfanyl]acetate is CCOC(=O)CSC1=NC2C(=O)N(C)C(=O)N(C)C2=[N+]1CCO.
What is the InChIKey of ethyl 2-[[9-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-8-yl]sulfanyl]acetate?
The InChIKey is SKDCBTOTBFYTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N4O5S/c1-4-22-8(19)7-23-12-14-9-10(17(12)5-6-18)15(2)13(21)16(3)11(9)20/h9,18H,4-7H2,1-3H3/q+1.
What are the key properties of ethyl 2-[[9-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-8-yl]sulfanyl]acetate?
ethyl 2-[[9-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-8-yl]sulfanyl]acetate has a molecular weight of 343.39 g/mol, XLogP of -1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[9-(2-hydroxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-9-ium-8-yl]sulfanyl]acetate is sourced from PubChem (CID 72727445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).