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(2S)-2-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
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ChemBase ID:
133033
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Molecular Formular:
C19H23N7O6
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Molecular Mass:
445.42922
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Monoisotopic Mass:
445.17098149
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SMILES and InChIs
SMILES:
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC1CNc2c(c(=O)[nH]c(n2)N)N1
Canonical SMILES:
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCC1CNc2c(N1)c(=O)[nH]c(n2)N
InChI:
InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1
InChIKey:
MSTNYGQPCMXVAQ-KIYNQFGBSA-N
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Cite this record
CBID:133033 http://www.chembase.cn/molecule-133033.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
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IUPAC Traditional name
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Synonyms
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THF
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Tetrahydrofolic acid
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5,6,7,8-四氢蝶酰基-L-谷氨酸
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四氢叶酸
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CAS Number
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EC Number
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MDL Number
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Beilstein 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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3.1998396
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H Acceptors
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11
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H Donor
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8
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LogD (pH = 5.5)
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-5.3096776
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LogD (pH = 7.4)
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-8.080705
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Log P
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-3.2120814
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Molar Refractivity
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121.5866 cm3
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Polarizability
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41.3385 Å3
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Polar Surface Area
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207.27 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
Sigma Aldrich
Sigma Aldrich -
T3125
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Biochem/physiol Actions 四氢叶酸是为氨基酸、核酸和脂质提供一碳单位的叶酸盐衍生物的母体分子。四氢叶酸盐代谢物参与嘌呤和嘧啶的合成以及氨基酸的合成和转化 包装 密封安瓿瓶。 Application A recent use of tetrahydrofolate (THF) is for the studying the activation of riboswitches. Other Notes Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. T3125.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin. |
PATENTS
PATENTS
PubChem Patent
Google Patent