ethyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate

C13H17N4O4S+ — CID 74157352

IUPACethyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate
SMILESCCOC(=O)CN1C(=O)C2C(=NC3=[N+]2CCCS3)N(C)C1=O
InChIInChI=1S/C13H17N4O4S/c1-3-21-8(18)7-17-11(19)9-10(15(2)13(17)20)14-12-16(9)5-4-6-22-12/h9H,3-7H2,1-2H3/q+1
InChIKeyQZIWBMIVKBIFHN-UHFFFAOYSA-N
MW325.37 g/mol
LogP-0.27
Rot. Bonds3

About ethyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate

ethyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate (PubChem CID 74157352) has the molecular formula C13H17N4O4S+ and a molecular weight of 325.37 g/mol. Its IUPAC name is ethyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate
PubChem CID74157352
Molecular FormulaC13H17N4O4S+
Molecular Weight325.37 g/mol
Exact Mass325.10
IUPAC Nameethyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate
SMILESCCOC(=O)CN1C(=O)C2C(=NC3=[N+]2CCCS3)N(C)C1=O
InChIInChI=1S/C13H17N4O4S/c1-3-21-8(18)7-17-11(19)9-10(15(2)13(17)20)14-12-16(9)5-4-6-22-12/h9H,3-7H2,1-2H3/q+1
InChIKeyQZIWBMIVKBIFHN-UHFFFAOYSA-N
XLogP-0.27
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate with MolForge

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Related Compounds

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
propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
CID 74526081
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
methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
CID 78202709
methyl 2-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanoate
CID 78202714
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
ethyl 2-[1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 78212330
ethyl 2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
CID 78212384

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate?
The IUPAC name of 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) is ethyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate.
What is the SMILES notation for ethyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate?
The canonical SMILES for ethyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate is CCOC(=O)CN1C(=O)C2C(=NC3=[N+]2CCCS3)N(C)C1=O.
What is the InChIKey of ethyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate?
The InChIKey is QZIWBMIVKBIFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N4O4S/c1-3-21-8(18)7-17-11(19)9-10(15(2)13(17)20)14-12-16(9)5-4-6-22-12/h9H,3-7H2,1-2H3/q+1.
What are the key properties of ethyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate?
ethyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate has a molecular weight of 325.37 g/mol, XLogP of -0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate is sourced from PubChem (CID 74157352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).