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bis(propan-2-yl)pteridine-2,4-diamine; phosphoric acid
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ChemBase ID:
131558
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Molecular Formular:
C12H21N6O4P
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Molecular Mass:
344.306701
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Monoisotopic Mass:
344.13618981
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SMILES and InChIs
SMILES:
CC(C)c1c(nc2c(n1)c(nc(n2)N)N)C(C)C.OP(=O)(O)O
Canonical SMILES:
OP(=O)(O)O.Nc1nc2nc(C(C)C)c(nc2c(n1)N)C(C)C
InChI:
InChI=1S/C12H18N6.H3O4P/c1-5(2)7-8(6(3)4)16-11-9(15-7)10(13)17-12(14)18-11;1-5(2,3)4/h5-6H,1-4H3,(H4,13,14,16,17,18);(H3,1,2,3,4)
InChIKey:
YNQBQYASRYRNRY-UHFFFAOYSA-N
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Cite this record
CBID:131558 http://www.chembase.cn/molecule-131558.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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bis(propan-2-yl)pteridine-2,4-diamine; phosphoric acid
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IUPAC Traditional name
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diisopropylpteridine-2,4-diamine; phosphoric acid
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Synonyms
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2,4-Diamino-6,7-diisopropylpteridine phosphate salt
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2,4-二氨基-6,7-二异丙基蝶啶 磷酸盐
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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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15.878708
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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2.0656626
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LogD (pH = 7.4)
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2.0657477
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Log P
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2.0657487
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Molar Refractivity
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72.9336 cm3
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Polarizability
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26.7661 Å3
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Polar Surface Area
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103.6 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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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent