2-amino-8-[(5-methylsulfinylthiophen-2-yl)methyl]-1,7-dihydropurin-6-one

C11H11N5O2S2 — CID 135980779

IUPAC2-amino-8-[(5-methylsulfinylthiophen-2-yl)methyl]-1,7-dihydropurin-6-one
SMILESCS(=O)c1ccc(Cc2nc3nc(N)[nH]c(=O)c3[nH]2)s1
InChIInChI=1S/C11H11N5O2S2/c1-20(18)7-3-2-5(19-7)4-6-13-8-9(14-6)15-11(12)16-10(8)17/h2-3H,4H2,1H3,(H4,12,13,14,15,16,17)
InChIKeyMWOZUJMGDGPDMK-UHFFFAOYSA-N
MW309.38 g/mol
LogP0.62
Rot. Bonds3

About 2-amino-8-[(5-methylsulfinylthiophen-2-yl)methyl]-1,7-dihydropurin-6-one

2-amino-8-[(5-methylsulfinylthiophen-2-yl)methyl]-1,7-dihydropurin-6-one (PubChem CID 135980779) has the molecular formula C11H11N5O2S2 and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-amino-8-[(5-methylsulfinylthiophen-2-yl)methyl]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-[(5-methylsulfinylthiophen-2-yl)methyl]-1,7-dihydropurin-6-one
PubChem CID135980779
Molecular FormulaC11H11N5O2S2
Molecular Weight309.38 g/mol
Exact Mass309.04
IUPAC Name2-amino-8-[(5-methylsulfinylthiophen-2-yl)methyl]-1,7-dihydropurin-6-one
SMILESCS(=O)c1ccc(Cc2nc3nc(N)[nH]c(=O)c3[nH]2)s1
InChIInChI=1S/C11H11N5O2S2/c1-20(18)7-3-2-5(19-7)4-6-13-8-9(14-6)15-11(12)16-10(8)17/h2-3H,4H2,1H3,(H4,12,13,14,15,16,17)
InChIKeyMWOZUJMGDGPDMK-UHFFFAOYSA-N
XLogP0.62
TPSA117.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-8-(2-methoxy-2-methylpropyl)-1,7-dihydropurin-6-one
CID 136680651
8-ethyl-2-(tritioamino)-1,7-dihydropurin-6-one
CID 136659280
2-amino-8-(2-amino-4,4-dimethylpentyl)-1,7-dihydropurin-6-one
CID 136952842
2-amino-8-[bromo(thiophen-2-yl)methyl]-1,7-dihydropurin-6-one
CID 136658013
2-amino-8-(2,5-dibromothiophen-3-yl)-1,7-dihydropurin-6-one
CID 136766848
2-amino-8-phenylmethoxy-1,7-dihydropurin-6-one;hydrochloride
CID 136934360
2-amino-8-(2-fluoro-4-hydroxyphenyl)-1,7-dihydropurin-6-one
CID 136751601
2-amino-8-(4-chlorophenyl)sulfanyl-1,7-dihydropurin-6-one
CID 135540455
2-amino-8-(4-amino-2-methoxyphenyl)-1,7-dihydropurin-6-one
CID 136829863
[4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)diazenyl]phenyl]arsonic acid
CID 135470148
2-amino-1,7-dihydropurin-6-one;methoxymethane
CID 170791174
2-amino-8-[(2-nitrophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 137224982

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[(5-methylsulfinylthiophen-2-yl)methyl]-1,7-dihydropurin-6-one?
The IUPAC name of 2-amino-8-[(5-methylsulfinylthiophen-2-yl)methyl]-1,7-dihydropurin-6-one (CID 135980779) is 2-amino-8-[(5-methylsulfinylthiophen-2-yl)methyl]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-[(5-methylsulfinylthiophen-2-yl)methyl]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-amino-8-[(5-methylsulfinylthiophen-2-yl)methyl]-1,7-dihydropurin-6-one is CS(=O)c1ccc(Cc2nc3nc(N)[nH]c(=O)c3[nH]2)s1.
What is the InChIKey of 2-amino-8-[(5-methylsulfinylthiophen-2-yl)methyl]-1,7-dihydropurin-6-one?
The InChIKey is MWOZUJMGDGPDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S2/c1-20(18)7-3-2-5(19-7)4-6-13-8-9(14-6)15-11(12)16-10(8)17/h2-3H,4H2,1H3,(H4,12,13,14,15,16,17).
What are the key properties of 2-amino-8-[(5-methylsulfinylthiophen-2-yl)methyl]-1,7-dihydropurin-6-one?
2-amino-8-[(5-methylsulfinylthiophen-2-yl)methyl]-1,7-dihydropurin-6-one has a molecular weight of 309.38 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[(5-methylsulfinylthiophen-2-yl)methyl]-1,7-dihydropurin-6-one is sourced from PubChem (CID 135980779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).