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1-[(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)methyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
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ChemBase ID:
173628
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Molecular Formular:
C15H16N8O4
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Molecular Mass:
372.33874
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Monoisotopic Mass:
372.12945103
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SMILES and InChIs
SMILES:
n1(c(=O)n(c2c(c1=O)n(cn2)C)C)Cn1c(=O)n(c2c(c1=O)n(cn2)C)C
Canonical SMILES:
O=c1n(Cn2c(=O)c3n(C)cnc3n(c2=O)C)c(=O)c2c(n1C)ncn2C
InChI:
InChI=1S/C15H16N8O4/c1-18-5-16-10-8(18)12(24)22(14(26)20(10)3)7-23-13(25)9-11(17-6-19(9)2)21(4)15(23)27/h5-6H,7H2,1-4H3
InChIKey:
JQLBZHMVLVGVBB-UHFFFAOYSA-N
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Cite this record
CBID:173628 http://www.chembase.cn/molecule-173628.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)methyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
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IUPAC Traditional name
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1-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-3,7-dimethylpurine-2,6-dione
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Synonyms
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1,1'-Methylenebis[3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
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1,1'-Methylene Bis[Theobromine]
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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-1.1527154
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LogD (pH = 7.4)
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-1.1527152
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Log P
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-1.1527152
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Molar Refractivity
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92.5029 cm3
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Polarizability
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33.223793 Å3
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Polar Surface Area
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116.88 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent