3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione

C27H29N7O2S — CID 166695479

IUPAC3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSC1=NNC(c3ccccc3)C(c3ccccc3)=N1)n2CC
InChIInChI=1S/C27H29N7O2S/c1-3-5-16-34-24-23(25(35)30-27(34)36)33(4-2)20(28-24)17-37-26-29-21(18-12-8-6-9-13-18)22(31-32-26)19-14-10-7-11-15-19/h6-15,22,31H,3-5,16-17H2,1-2H3,(H,30,35,36)
InChIKeyRTNSCKOANCIMGU-UHFFFAOYSA-N
MW515.64 g/mol
LogP4.04
Rot. Bonds8

About 3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione

3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione (PubChem CID 166695479) has the molecular formula C27H29N7O2S and a molecular weight of 515.64 g/mol. Its IUPAC name is 3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione
PubChem CID166695479
Molecular FormulaC27H29N7O2S
Molecular Weight515.64 g/mol
Exact Mass515.21
IUPAC Name3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSC1=NNC(c3ccccc3)C(c3ccccc3)=N1)n2CC
InChIInChI=1S/C27H29N7O2S/c1-3-5-16-34-24-23(25(35)30-27(34)36)33(4-2)20(28-24)17-37-26-29-21(18-12-8-6-9-13-18)22(31-32-26)19-14-10-7-11-15-19/h6-15,22,31H,3-5,16-17H2,1-2H3,(H,30,35,36)
InChIKeyRTNSCKOANCIMGU-UHFFFAOYSA-N
XLogP4.04
TPSA109.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 55547298
3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 16565288
3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
CID 55410547
3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione
CID 24558874
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746
3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione
CID 16607603
2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile
CID 112812839
3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione
CID 167806457
3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione
CID 24579067
3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione
CID 24558255
3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione
CID 24558134
3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 130197926

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione (CID 166695479) is 3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CSC1=NNC(c3ccccc3)C(c3ccccc3)=N1)n2CC.
What is the InChIKey of 3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione?
The InChIKey is RTNSCKOANCIMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2S/c1-3-5-16-34-24-23(25(35)30-27(34)36)33(4-2)20(28-24)17-37-26-29-21(18-12-8-6-9-13-18)22(31-32-26)19-14-10-7-11-15-19/h6-15,22,31H,3-5,16-17H2,1-2H3,(H,30,35,36).
What are the key properties of 3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione?
3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione has a molecular weight of 515.64 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione is sourced from PubChem (CID 166695479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).