4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one

C20H22N4O7S2 — CID 2929973

IUPAC4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCOc1cc(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C20H22N4O7S2/c1-29-9-6-8(7-10(30-2)14(9)31-3)11(12-15(25)21-19(32-4)22-16(12)26)13-17(27)23-20(33-5)24-18(13)28/h6-7,11H,1-5H3,(H2,21,22,25,26)(H2,23,24,27,28)
InChIKeyWJOYFKJVXKIUTJ-UHFFFAOYSA-N
MW494.55 g/mol
LogP1.91
Rot. Bonds8

About 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one

4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 2929973) has the molecular formula C20H22N4O7S2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID2929973
Molecular FormulaC20H22N4O7S2
Molecular Weight494.55 g/mol
Exact Mass494.09
IUPAC Name4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCOc1cc(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C20H22N4O7S2/c1-29-9-6-8(7-10(30-2)14(9)31-3)11(12-15(25)21-19(32-4)22-16(12)26)13-17(27)23-20(33-5)24-18(13)28/h6-7,11H,1-5H3,(H2,21,22,25,26)(H2,23,24,27,28)
InChIKeyWJOYFKJVXKIUTJ-UHFFFAOYSA-N
XLogP1.91
TPSA159.65 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one (CID 2929973) is 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one is COc1cc(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)cc(OC)c1OC.
What is the InChIKey of 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is WJOYFKJVXKIUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O7S2/c1-29-9-6-8(7-10(30-2)14(9)31-3)11(12-15(25)21-19(32-4)22-16(12)26)13-17(27)23-20(33-5)24-18(13)28/h6-7,11H,1-5H3,(H2,21,22,25,26)(H2,23,24,27,28).
What are the key properties of 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 494.55 g/mol, XLogP of 1.91, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 2929973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).