ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate

C14H20N4O3S — CID 155185476

IUPACethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate
SMILESCCOC(=O)CCCCn1cnc2c1c(=S)n(C)c(=O)n2C
InChIInChI=1S/C14H20N4O3S/c1-4-21-10(19)7-5-6-8-18-9-15-12-11(18)13(22)17(3)14(20)16(12)2/h9H,4-8H2,1-3H3
InChIKeyLYRMGLVLKXFOLK-UHFFFAOYSA-N
MW324.41 g/mol
LogP1.54
Rot. Bonds6

About ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate

ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate (PubChem CID 155185476) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate
PubChem CID155185476
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Nameethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate
SMILESCCOC(=O)CCCCn1cnc2c1c(=S)n(C)c(=O)n2C
InChIInChI=1S/C14H20N4O3S/c1-4-21-10(19)7-5-6-8-18-9-15-12-11(18)13(22)17(3)14(20)16(12)2/h9H,4-8H2,1-3H3
InChIKeyLYRMGLVLKXFOLK-UHFFFAOYSA-N
XLogP1.54
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one
CID 164804702
ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 151846663
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 165086575
7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 155185551
(4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 7829349
1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one
CID 10353992
(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl ethyl carbonate
CID 23455264
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate
CID 175033315
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
ethyl 7-(2,6-dichloropurin-9-yl)heptanoate
CID 118366979
ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
CID 1116251

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate?
The IUPAC name of ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate (CID 155185476) is ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate.
What is the SMILES notation for ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate?
The canonical SMILES for ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate is CCOC(=O)CCCCn1cnc2c1c(=S)n(C)c(=O)n2C.
What is the InChIKey of ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate?
The InChIKey is LYRMGLVLKXFOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-4-21-10(19)7-5-6-8-18-9-15-12-11(18)13(22)17(3)14(20)16(12)2/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate?
ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate has a molecular weight of 324.41 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate is sourced from PubChem (CID 155185476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).