6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one

C20H22N4O6S2 — CID 135488486

IUPAC6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCOc1ccc(C(c2c(O)nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)cc1O
InChIInChI=1S/C20H22N4O6S2/c1-23-17(28)13(15(26)21-19(23)31-4)12(9-6-7-11(30-3)10(25)8-9)14-16(27)22-20(32-5)24(2)18(14)29/h6-8,12,25-27H,1-5H3
InChIKeyVPTYOXPKWYDHTF-UHFFFAOYSA-N
MW478.55 g/mol
LogP1.62
Rot. Bonds6

About 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one

6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one (PubChem CID 135488486) has the molecular formula C20H22N4O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one
PubChem CID135488486
Molecular FormulaC20H22N4O6S2
Molecular Weight478.55 g/mol
Exact Mass478.10
IUPAC Name6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCOc1ccc(C(c2c(O)nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)cc1O
InChIInChI=1S/C20H22N4O6S2/c1-23-17(28)13(15(26)21-19(23)31-4)12(9-6-7-11(30-3)10(25)8-9)14-16(27)22-20(32-5)24(2)18(14)29/h6-8,12,25-27H,1-5H3
InChIKeyVPTYOXPKWYDHTF-UHFFFAOYSA-N
XLogP1.62
TPSA139.70 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one (CID 135488486) is 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one is COc1ccc(C(c2c(O)nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)cc1O.
What is the InChIKey of 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one?
The InChIKey is VPTYOXPKWYDHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S2/c1-23-17(28)13(15(26)21-19(23)31-4)12(9-6-7-11(30-3)10(25)8-9)14-16(27)22-20(32-5)24(2)18(14)29/h6-8,12,25-27H,1-5H3.
What are the key properties of 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one?
6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one has a molecular weight of 478.55 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135488486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).