5-[(4,4-dihydroxy-2-oxo-1-oxa-4λ4-thiaspiro[4.5]decan-3-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C15H20N2O7S — CID 136656772

IUPAC5-[(4,4-dihydroxy-2-oxo-1-oxa-4λ4-thiaspiro[4.5]decan-3-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(O)c(C=C2C(=O)OC3(CCCCC3)S2(O)O)c(=O)n(C)c1=O
InChIInChI=1S/C15H20N2O7S/c1-16-11(18)9(12(19)17(2)14(16)21)8-10-13(20)24-15(25(10,22)23)6-4-3-5-7-15/h8,18,22-23H,3-7H2,1-2H3
InChIKeyJPCDCDBOPIFNLA-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.10
Rot. Bonds1

About 5-[(4,4-dihydroxy-2-oxo-1-oxa-4λ4-thiaspiro[4.5]decan-3-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[(4,4-dihydroxy-2-oxo-1-oxa-4λ4-thiaspiro[4.5]decan-3-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 136656772) has the molecular formula C15H20N2O7S and a molecular weight of 372.40 g/mol. Its IUPAC name is 5-[(4,4-dihydroxy-2-oxo-1-oxa-4λ4-thiaspiro[4.5]decan-3-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4,4-dihydroxy-2-oxo-1-oxa-4λ4-thiaspiro[4.5]decan-3-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID136656772
Molecular FormulaC15H20N2O7S
Molecular Weight372.40 g/mol
Exact Mass372.10
IUPAC Name5-[(4,4-dihydroxy-2-oxo-1-oxa-4λ4-thiaspiro[4.5]decan-3-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(O)c(C=C2C(=O)OC3(CCCCC3)S2(O)O)c(=O)n(C)c1=O
InChIInChI=1S/C15H20N2O7S/c1-16-11(18)9(12(19)17(2)14(16)21)8-10-13(20)24-15(25(10,22)23)6-4-3-5-7-15/h8,18,22-23H,3-7H2,1-2H3
InChIKeyJPCDCDBOPIFNLA-UHFFFAOYSA-N
XLogP1.10
TPSA130.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-1,3-dimethyl-5-[(Z)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidine-2,4-dione
CID 101179925
6-hydroxy-1,3-dimethyl-5-[(4-phenyldiazenylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 137073260
6-hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione
CID 2294119
6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4623736
5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 135934834
5-[(E)-(2-benzoylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 135473984
methyl (3E)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indole-2-carboxylate
CID 135478081
5-[(Z)-[(Z)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 135548542
6-hydroxy-1,3-dimethyl-5-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]pyrimidine-2,4-dione
CID 135883184
6-hydroxy-1,3-dimethyl-5-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]pyrimidine-2,4-dione
CID 136882512
6-hydroxy-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 135895720
5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 2288283

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-dihydroxy-2-oxo-1-oxa-4λ4-thiaspiro[4.5]decan-3-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[(4,4-dihydroxy-2-oxo-1-oxa-4λ4-thiaspiro[4.5]decan-3-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 136656772) is 5-[(4,4-dihydroxy-2-oxo-1-oxa-4λ4-thiaspiro[4.5]decan-3-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4,4-dihydroxy-2-oxo-1-oxa-4λ4-thiaspiro[4.5]decan-3-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(4,4-dihydroxy-2-oxo-1-oxa-4λ4-thiaspiro[4.5]decan-3-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is Cn1c(O)c(C=C2C(=O)OC3(CCCCC3)S2(O)O)c(=O)n(C)c1=O.
What is the InChIKey of 5-[(4,4-dihydroxy-2-oxo-1-oxa-4λ4-thiaspiro[4.5]decan-3-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is JPCDCDBOPIFNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O7S/c1-16-11(18)9(12(19)17(2)14(16)21)8-10-13(20)24-15(25(10,22)23)6-4-3-5-7-15/h8,18,22-23H,3-7H2,1-2H3.
What are the key properties of 5-[(4,4-dihydroxy-2-oxo-1-oxa-4λ4-thiaspiro[4.5]decan-3-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[(4,4-dihydroxy-2-oxo-1-oxa-4λ4-thiaspiro[4.5]decan-3-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 372.40 g/mol, XLogP of 1.10, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-dihydroxy-2-oxo-1-oxa-4λ4-thiaspiro[4.5]decan-3-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 136656772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).