1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione

C17H20N8O4S2 — CID 3573251

IUPAC1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCSc3nc4c(c(=O)n(C)c(=O)n4C)n3C)n2C)n(C)c1=O
InChIInChI=1S/C17H20N8O4S2/c1-20-8-10(22(3)16(28)24(5)12(8)26)18-14(20)30-7-31-15-19-11-9(21(15)2)13(27)25(6)17(29)23(11)4/h7H2,1-6H3
InChIKeyJIEZVKNOGDBBON-UHFFFAOYSA-N
MW464.53 g/mol
LogP-0.90
Rot. Bonds4

About 1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione

1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione (PubChem CID 3573251) has the molecular formula C17H20N8O4S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
PubChem CID3573251
Molecular FormulaC17H20N8O4S2
Molecular Weight464.53 g/mol
Exact Mass464.10
IUPAC Name1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCSc3nc4c(c(=O)n(C)c(=O)n4C)n3C)n2C)n(C)c1=O
InChIInChI=1S/C17H20N8O4S2/c1-20-8-10(22(3)16(28)24(5)12(8)26)18-14(20)30-7-31-15-19-11-9(21(15)2)13(27)25(6)17(29)23(11)4/h7H2,1-6H3
InChIKeyJIEZVKNOGDBBON-UHFFFAOYSA-N
XLogP-0.90
TPSA123.64 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
CID 22994
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 567556
8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride
CID 131700942
1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 7116816
8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 71450579
N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165
8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 889586
1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione
CID 71454184
8-ethylsulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 5021808
1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione
CID 3186620
8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 153298098
8-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 1348125

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione (CID 3573251) is 1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione is Cn1c(=O)c2c(nc(SCSc3nc4c(c(=O)n(C)c(=O)n4C)n3C)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione?
The InChIKey is JIEZVKNOGDBBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O4S2/c1-20-8-10(22(3)16(28)24(5)12(8)26)18-14(20)30-7-31-15-19-11-9(21(15)2)13(27)25(6)17(29)23(11)4/h7H2,1-6H3.
What are the key properties of 1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione?
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione has a molecular weight of 464.53 g/mol, XLogP of -0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione is sourced from PubChem (CID 3573251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).