4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-phenylmethyl]-2-methylsulfanyl-1H-pyrimidin-6-one

C17H16N4O4S2 — CID 2928718

IUPAC4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-phenylmethyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(C(c2ccccc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C17H16N4O4S2/c1-26-16-18-12(22)10(13(23)19-16)9(8-6-4-3-5-7-8)11-14(24)20-17(27-2)21-15(11)25/h3-7,9H,1-2H3,(H2,18,19,22,23)(H2,20,21,24,25)
InChIKeyAYMKVSPJDWHVOF-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.89
Rot. Bonds5

About 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-phenylmethyl]-2-methylsulfanyl-1H-pyrimidin-6-one

4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-phenylmethyl]-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 2928718) has the molecular formula C17H16N4O4S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-phenylmethyl]-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-phenylmethyl]-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID2928718
Molecular FormulaC17H16N4O4S2
Molecular Weight404.47 g/mol
Exact Mass404.06
IUPAC Name4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-phenylmethyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(C(c2ccccc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C17H16N4O4S2/c1-26-16-18-12(22)10(13(23)19-16)9(8-6-4-3-5-7-8)11-14(24)20-17(27-2)21-15(11)25/h3-7,9H,1-2H3,(H2,18,19,22,23)(H2,20,21,24,25)
InChIKeyAYMKVSPJDWHVOF-UHFFFAOYSA-N
XLogP1.89
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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)-phenylmethyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-phenylmethyl]-2-methylsulfanyl-1H-pyrimidin-6-one (CID 2928718) is 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-phenylmethyl]-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)-phenylmethyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-phenylmethyl]-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(O)c(C(c2ccccc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-phenylmethyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is AYMKVSPJDWHVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S2/c1-26-16-18-12(22)10(13(23)19-16)9(8-6-4-3-5-7-8)11-14(24)20-17(27-2)21-15(11)25/h3-7,9H,1-2H3,(H2,18,19,22,23)(H2,20,21,24,25).
What are the key properties of 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-phenylmethyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-phenylmethyl]-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 404.47 g/mol, XLogP of 1.89, 5 rotatable bonds, 4 hydrogen bond donors, and 8 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)-phenylmethyl]-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 2928718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).