2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one

C18H20N8O2S — CID 166788906

IUPAC2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one
SMILESNc1nc2c(nc(SCCc3cn(Cc4ccccc4)nn3)n2CCO)c(=O)[nH]1
InChIInChI=1S/C18H20N8O2S/c19-17-21-15-14(16(28)22-17)20-18(26(15)7-8-27)29-9-6-13-11-25(24-23-13)10-12-4-2-1-3-5-12/h1-5,11,27H,6-10H2,(H3,19,21,22,28)
InChIKeyHURXSDIZYAERTL-UHFFFAOYSA-N
MW412.48 g/mol
LogP0.67
Rot. Bonds8

About 2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one

2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one (PubChem CID 166788906) has the molecular formula C18H20N8O2S and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one
PubChem CID166788906
Molecular FormulaC18H20N8O2S
Molecular Weight412.48 g/mol
Exact Mass412.14
IUPAC Name2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one
SMILESNc1nc2c(nc(SCCc3cn(Cc4ccccc4)nn3)n2CCO)c(=O)[nH]1
InChIInChI=1S/C18H20N8O2S/c19-17-21-15-14(16(28)22-17)20-18(26(15)7-8-27)29-9-6-13-11-25(24-23-13)10-12-4-2-1-3-5-12/h1-5,11,27H,6-10H2,(H3,19,21,22,28)
InChIKeyHURXSDIZYAERTL-UHFFFAOYSA-N
XLogP0.67
TPSA140.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one with MolForge

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Related Compounds

9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-1H-purin-6-one;hydron
CID 159893123
3-(2-hydroxyethyl)-6-phenyl-2-(2-phenylethylsulfanyl)-5H-imidazo[1,2-a]purin-9-one
CID 166788952
2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one
CID 166788821
2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide
CID 166788995
2-amino-9-(2-hydroxyethyl)-8-[(triphenyl-λ5-phosphanylidene)amino]-1H-purin-6-one
CID 166788856
2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 139523369
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one
CID 155290817
2-[2-(1-benzyltriazol-4-yl)ethyl]pyridine
CID 112718307
5-[(1-benzyltriazol-4-yl)methyl]-1H-imidazol-2-amine;hydrochloride
CID 67064307
6-amino-3-[3-[bis[(1-benzyltriazol-4-yl)methyl]amino]prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136824613

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one?
The IUPAC name of 2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one (CID 166788906) is 2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one is Nc1nc2c(nc(SCCc3cn(Cc4ccccc4)nn3)n2CCO)c(=O)[nH]1.
What is the InChIKey of 2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one?
The InChIKey is HURXSDIZYAERTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O2S/c19-17-21-15-14(16(28)22-17)20-18(26(15)7-8-27)29-9-6-13-11-25(24-23-13)10-12-4-2-1-3-5-12/h1-5,11,27H,6-10H2,(H3,19,21,22,28).
What are the key properties of 2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one?
2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one has a molecular weight of 412.48 g/mol, XLogP of 0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-9-(2-hydroxyethyl)-1H-purin-6-one is sourced from PubChem (CID 166788906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).