2-amino-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one

C14H13N5O3S — CID 135515794

IUPAC2-amino-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
SMILESCOc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
InChIInChI=1S/C14H13N5O3S/c1-22-8-4-2-7(3-5-8)9(20)6-23-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
InChIKeySQNJCPSJSYBCFC-UHFFFAOYSA-N
MW331.36 g/mol
LogP1.21
Rot. Bonds5

About 2-amino-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one

2-amino-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one (PubChem CID 135515794) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-amino-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
PubChem CID135515794
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC Name2-amino-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
SMILESCOc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
InChIInChI=1S/C14H13N5O3S/c1-22-8-4-2-7(3-5-8)9(20)6-23-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
InChIKeySQNJCPSJSYBCFC-UHFFFAOYSA-N
XLogP1.21
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one?
The IUPAC name of 2-amino-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one (CID 135515794) is 2-amino-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one?
The canonical SMILES for 2-amino-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one is COc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1.
What is the InChIKey of 2-amino-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one?
The InChIKey is SQNJCPSJSYBCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3S/c1-22-8-4-2-7(3-5-8)9(20)6-23-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21).
What are the key properties of 2-amino-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one?
2-amino-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one has a molecular weight of 331.36 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one is sourced from PubChem (CID 135515794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).