4-hydroxy-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidin-6-one

C8H6N4O4S2 — CID 20587221

IUPAC4-hydroxy-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(SSc2nc(O)cc(=O)[nH]2)[nH]1
InChIInChI=1S/C8H6N4O4S2/c13-3-1-4(14)10-7(9-3)17-18-8-11-5(15)2-6(16)12-8/h1-2H,(H2,9,10,13,14)(H2,11,12,15,16)
InChIKeyLFRXDUUUHJQXDP-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.06
Rot. Bonds3

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

4-hydroxy-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidin-6-one (PubChem CID 20587221) has the molecular formula C8H6N4O4S2 and a molecular weight of 286.29 g/mol. Its IUPAC name is 4-hydroxy-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidin-6-one
PubChem CID20587221
Molecular FormulaC8H6N4O4S2
Molecular Weight286.29 g/mol
Exact Mass285.98
IUPAC Name4-hydroxy-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(SSc2nc(O)cc(=O)[nH]2)[nH]1
InChIInChI=1S/C8H6N4O4S2/c13-3-1-4(14)10-7(9-3)17-18-8-11-5(15)2-6(16)12-8/h1-2H,(H2,9,10,13,14)(H2,11,12,15,16)
InChIKeyLFRXDUUUHJQXDP-UHFFFAOYSA-N
XLogP0.06
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

CID 70357325
CID 70357325
2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 19643963
4-hydroxy-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 680763
2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3959221
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
CID 1108281
4-hydroxy-2-(trichloromethyl)-1H-pyrimidin-6-one
CID 15185014
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
CID 2836543
N-(4-bromophenyl)-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 1376031
2-(cyclooctatetraenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 123231189
2-[(5-acetyl-2-propan-2-yloxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 878331
N-(4-ethylphenyl)-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 19644003
4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 723051

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidin-6-one (CID 20587221) is 4-hydroxy-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidin-6-one is O=c1cc(O)nc(SSc2nc(O)cc(=O)[nH]2)[nH]1.
What is the InChIKey of 4-hydroxy-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidin-6-one?
The InChIKey is LFRXDUUUHJQXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O4S2/c13-3-1-4(14)10-7(9-3)17-18-8-11-5(15)2-6(16)12-8/h1-2H,(H2,9,10,13,14)(H2,11,12,15,16).
What are the key properties of 4-hydroxy-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidin-6-one?
4-hydroxy-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidin-6-one has a molecular weight of 286.29 g/mol, XLogP of 0.06, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 20587221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).