2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate

C19H29N4O4S- — CID 3506716

IUPAC2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
SMILESCCCCCCCCCCn1c(SCC(=O)[O-])nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H30N4O4S/c1-4-5-6-7-8-9-10-11-12-23-15-16(20-18(23)28-13-14(24)25)21(2)19(27)22(3)17(15)26/h4-13H2,1-3H3,(H,24,25)/p-1
InChIKeyVTMGWIGRYYAKHT-UHFFFAOYSA-M
MW409.53 g/mol
LogP1.42
Rot. Bonds12

About 2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate

2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate (PubChem CID 3506716) has the molecular formula C19H29N4O4S- and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate.

Molecular Properties

Compound Name2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
PubChem CID3506716
Molecular FormulaC19H29N4O4S-
Molecular Weight409.53 g/mol
Exact Mass409.19
IUPAC Name2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
SMILESCCCCCCCCCCn1c(SCC(=O)[O-])nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H30N4O4S/c1-4-5-6-7-8-9-10-11-12-23-15-16(20-18(23)28-13-14(24)25)21(2)19(27)22(3)17(15)26/h4-13H2,1-3H3,(H,24,25)/p-1
InChIKeyVTMGWIGRYYAKHT-UHFFFAOYSA-M
XLogP1.42
TPSA101.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 2967939
ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3178512
N-tert-butyl-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3188050
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
CID 861901
7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione
CID 3418838
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
7-butyl-8-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 3178544
2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 653480
8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride
CID 126522488
8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpurine-2,6-dione
CID 1172271

Frequently Asked Questions

What is the IUPAC name of 2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The IUPAC name of 2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate (CID 3506716) is 2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate.
What is the SMILES notation for 2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The canonical SMILES for 2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate is CCCCCCCCCCn1c(SCC(=O)[O-])nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The InChIKey is VTMGWIGRYYAKHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H30N4O4S/c1-4-5-6-7-8-9-10-11-12-23-15-16(20-18(23)28-13-14(24)25)21(2)19(27)22(3)17(15)26/h4-13H2,1-3H3,(H,24,25)/p-1.
What are the key properties of 2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate?
2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate has a molecular weight of 409.53 g/mol, XLogP of 1.42, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate is sourced from PubChem (CID 3506716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).