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

C15H21N4O4S+ — CID 78301658

IUPACbutyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate
SMILESCCCCOC(=O)CN1C(=O)C2C(=NC3=[N+]2CCCS3)N(C)C1=O
InChIInChI=1S/C15H21N4O4S/c1-3-4-7-23-10(20)9-19-13(21)11-12(17(2)15(19)22)16-14-18(11)6-5-8-24-14/h11H,3-9H2,1-2H3/q+1
InChIKeyQOSVAHNATOTQIM-UHFFFAOYSA-N
MW353.42 g/mol
LogP0.51
Rot. Bonds5

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

butyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate (PubChem CID 78301658) has the molecular formula C15H21N4O4S+ and a molecular weight of 353.42 g/mol. Its IUPAC name is butyl 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 Namebutyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate
PubChem CID78301658
Molecular FormulaC15H21N4O4S+
Molecular Weight353.42 g/mol
Exact Mass353.13
IUPAC Namebutyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate
SMILESCCCCOC(=O)CN1C(=O)C2C(=NC3=[N+]2CCCS3)N(C)C1=O
InChIInChI=1S/C15H21N4O4S/c1-3-4-7-23-10(20)9-19-13(21)11-12(17(2)15(19)22)16-14-18(11)6-5-8-24-14/h11H,3-9H2,1-2H3/q+1
InChIKeyQOSVAHNATOTQIM-UHFFFAOYSA-N
XLogP0.51
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 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 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) is butyl 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 butyl 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 butyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate is CCCCOC(=O)CN1C(=O)C2C(=NC3=[N+]2CCCS3)N(C)C1=O.
What is the InChIKey of butyl 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 QOSVAHNATOTQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N4O4S/c1-3-4-7-23-10(20)9-19-13(21)11-12(17(2)15(19)22)16-14-18(11)6-5-8-24-14/h11H,3-9H2,1-2H3/q+1.
What are the key properties of butyl 2-(1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[8,7-b][1,3]thiazin-5-ium-3-yl)acetate?
butyl 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 353.42 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 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 78301658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).