7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione

C12H19N4O2S+ — CID 74526121

IUPAC7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione
SMILESCC[N+]1=C(SC(C)C)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C12H19N4O2S/c1-6-16-8-9(13-11(16)19-7(2)3)14(4)12(18)15(5)10(8)17/h7-8H,6H2,1-5H3/q+1
InChIKeyBZGRAMIIYXESCT-UHFFFAOYSA-N
MW283.38 g/mol
LogP0.82
Rot. Bonds2

About 7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione

7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione (PubChem CID 74526121) has the molecular formula C12H19N4O2S+ and a molecular weight of 283.38 g/mol. Its IUPAC name is 7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione
PubChem CID74526121
Molecular FormulaC12H19N4O2S+
Molecular Weight283.38 g/mol
Exact Mass283.12
IUPAC Name7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione
SMILESCC[N+]1=C(SC(C)C)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C12H19N4O2S/c1-6-16-8-9(13-11(16)19-7(2)3)14(4)12(18)15(5)10(8)17/h7-8H,6H2,1-5H3/q+1
InChIKeyBZGRAMIIYXESCT-UHFFFAOYSA-N
XLogP0.82
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-Ethylsulfanyl-3,5-dihydropurine-2,6-dione
CID 416738
8-Propylsulfanyl-3,5-dihydropurine-2,6-dione
CID 416739
8-Butylsulfanyl-3,5-dihydropurine-2,6-dione
CID 416740
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
2-[[3-Methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide
CID 73453236
7,8-diethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73683668
7-[2-(diethylamino)ethyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74441112
propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
CID 74526081
N-methyl-2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetamide
CID 74526096
7-ethyl-8-(2-hydroxyethylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74526118
7-ethyl-8-(2-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74526119

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione (CID 74526121) is 7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione is CC[N+]1=C(SC(C)C)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione?
The InChIKey is BZGRAMIIYXESCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N4O2S/c1-6-16-8-9(13-11(16)19-7(2)3)14(4)12(18)15(5)10(8)17/h7-8H,6H2,1-5H3/q+1.
What are the key properties of 7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione?
7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione has a molecular weight of 283.38 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,3-dimethyl-8-propan-2-ylsulfanyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74526121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).