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103130-45-6 molecular structure
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(6S)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,5,6,7,8-hexahydropteridin-4-one; sulfuric acid

ChemBase ID: 154699
Molecular Formular: C9H17N5O7S
Molecular Mass: 339.32558
Monoisotopic Mass: 339.08486891
SMILES and InChIs

SMILES:
C[C@@H]([C@@H]([C@@H]1CNc2c(c(=O)nc([nH]2)N)N1)O)O.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.C[C@@H]([C@@H]([C@@H]1CNc2c(N1)c(=O)nc([nH]2)N)O)O
InChI:
InChI=1S/C9H15N5O3.H2O4S/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7;1-5(2,3)4/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17);(H2,1,2,3,4)/t3-,4-,6-;/m0./s1
InChIKey:
YCBVHESKFWFUMG-NXYGYYFTSA-N

Cite this record

CBID:154699 http://www.chembase.cn/molecule-154699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6S)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,5,6,7,8-hexahydropteridin-4-one; sulfuric acid
IUPAC Traditional name
(6S)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one; sulfuric acid
Synonyms
(6S)-2-Amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-4-tetrahydro-(1H)-pteridinone sulfate salt
(6S)-5,6,7,8-Tetrahydro-L-erythro-biopterin sulfate
CAS Number
103130-45-6
MDL Number
MFCD07375456
PubChem SID
162248837
PubChem CID
71311946

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
19565 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311946 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.009881  H Acceptors
H Donor LogD (pH = 5.5) -2.6636157 
LogD (pH = 7.4) -2.6637056  Log P -2.6621299 
Molar Refractivity 68.4334 cm3 Polarizability 22.361328 Å3
Polar Surface Area 132.0 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥96% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C9H15N5O3 · H2SO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 19565 external link
Biochem/physiol Actions
Important metabolite of the folate biosynthesis pathway. Stereochemistry of biopterin cofactor1, tetrahydrobiopterin biosynthesis, regeneration and functions2.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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