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bis(1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione) ethane-1,2-diamine hydrate
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ChemBase ID:
156253
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Molecular Formular:
C16H26N10O5
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Molecular Mass:
438.44164
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Monoisotopic Mass:
438.20876398
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SMILES and InChIs
SMILES:
Cn1c2c(c(=O)n(c1=O)C)nc[nH]2.Cn1c2c(c(=O)n(c1=O)C)nc[nH]2.C(CN)N.O
Canonical SMILES:
Cn1c(=O)n(C)c2c(c1=O)nc[nH]2.Cn1c(=O)n(C)c2c(c1=O)nc[nH]2.NCCN.O
InChI:
InChI=1S/2C7H8N4O2.C2H8N2.H2O/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4;/h2*3H,1-2H3,(H,8,9);1-4H2;1H2
InChIKey:
FCDVEQMNVIBKAU-UHFFFAOYSA-N
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Cite this record
CBID:156253 http://www.chembase.cn/molecule-156253.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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bis(1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione) ethane-1,2-diamine hydrate
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IUPAC Traditional name
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bis(constant-T) ethylenediamine hydrate
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Synonyms
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(Theophylline)2 · Ethylenediamine
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3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione, cmpd. with 1,2-ethanediamine (2:1)
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Theophylline hemiethylenediamine complex
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Aminophylline hydrate
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CAS Number
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EC Number
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MDL 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.435562
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-0.8089867
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LogD (pH = 7.4)
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-0.80867964
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Log P
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-0.808639
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Molar Refractivity
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43.6248 cm3
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Polarizability
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16.129337 Å3
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Polar Surface Area
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69.3 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
09249
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Biochem/physiol Actions Non-selective phosphodiesterase (PDE) inhibitor. Diuretic; cardiac stimulant; smooth muscle relaxant. |
PATENTS
PATENTS
PubChem Patent
Google Patent