Tìm theo
5-Formyl-5,6,7,8-Tetrahydrofolate
Thuốc Gốc
Small Molecule
CAS: 58-05-9
CTHH: C20H23N7O7
PTK: 473.4393
The active metabolite of FOLIC ACID. Leucovorin is used principally as its calcium salt as an antidote to folic acid antagonists which block the conversion of folic acid to folinic acid. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H23N7O7
Phân tử khối
473.4393
Monoisotopic mass
473.165896125
InChI
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m0/s1
InChI Key
InChIKey=VVIAGPKUTFNRDU-QWHCGFSZSA-N
IUPAC Name
(2R)-2-{[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid
Traditional IUPAC Name
(2R)-2-{[4-({[(6S)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid
SMILES
NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)N2C=O)N1
Độ tan chảy
245 dec °C
Độ hòa tan
3.00e-01 g/l
logP
-3.9
logS
-3.2
pKa (strongest acidic)
3.28
pKa (Strongest Basic)
2.94
PSA
215.55 Å2
Refractivity
126.46 m3·mol-1
Polarizability
46.03 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
12
H Bond Donor Count
7
Physiological Charge
-2
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03256
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=3033683
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46506235
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C03479
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