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(2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid calcium
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ChemBase ID:
172284
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Molecular Formular:
C20H25CaN7O6
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Molecular Mass:
499.5338
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Monoisotopic Mass:
499.14922254
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SMILES and InChIs
SMILES:
c12c([nH]c(nc1=O)N)NC[C@@H](N2C)CNc1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.[Ca]
Canonical SMILES:
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c(=O)nc([nH]2)N.[Ca]
InChI:
InChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);/t12-,13-;/m0./s1
InChIKey:
BGJXXVMOQCHQBO-QNTKWALQSA-N
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Cite this record
CBID:172284 http://www.chembase.cn/molecule-172284.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid calcium
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IUPAC Traditional name
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5-methyltetrahydrofolate calcium
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Synonyms
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N-[4-[[[(6S)-2-Amino-3,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl]methyl]amino]benzoyl]-L-glutamic Acid Calcium Salt
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N-[4-[[(2-Amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic Acid Calcium Salt
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Bodyfolin
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LMCA
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Metafolin
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Nutrifolin
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Levomefolate Calcium(Also See: M330135)
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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
Acid pKa
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3.419046
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H Acceptors
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12
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H Donor
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7
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LogD (pH = 5.5)
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-5.4424167
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LogD (pH = 7.4)
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-8.077267
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Log P
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-2.288805
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Molar Refractivity
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126.6813 cm3
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Polarizability
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43.15752 Å3
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Polar Surface Area
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198.48 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
L375720
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The calcium salt of L-5-methyltetrahydrofolic acid which belongs to the group of folate vitamins (Vitamin B9, Folacin). It is a coenzymated form of folic acid and a more bioavailable alternative in dietary supplements. |
PATENTS
PATENTS
PubChem Patent
Google Patent