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6779-87-9 molecular structure
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2-amino-6-(1,2-dihydroxypropyl)-1,4,7,8-tetrahydropteridin-4-one

ChemBase ID: 127029
Molecular Formular: C9H13N5O3
Molecular Mass: 239.23122
Monoisotopic Mass: 239.1018393
SMILES and InChIs

SMILES:
CC(C(C1=Nc2c(NC1)[nH]c(nc2=O)N)O)O
Canonical SMILES:
CC(C(C1=Nc2c(NC1)[nH]c(nc2=O)N)O)O
InChI:
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)
InChIKey:
FEMXZDUTFRTWPE-UHFFFAOYSA-N

Cite this record

CBID:127029 http://www.chembase.cn/molecule-127029.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-6-(1,2-dihydroxypropyl)-1,4,7,8-tetrahydropteridin-4-one
IUPAC Traditional name
7,8-dihydrobiopterin
Synonyms
7,8-Dihydrobiopterin
Dihydrobiopterin
CAS Number
6779-87-9
PubChem SID
162221352
PubChem CID
252
Wikipedia Title
Dihydrobiopterin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9736085  H Acceptors
H Donor LogD (pH = 5.5) -2.2900512 
LogD (pH = 7.4) -2.3811498  Log P -2.288504 
Molar Refractivity 68.1133 cm3 Polarizability 21.955072 Å3
Polar Surface Area 132.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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