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

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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).