Tìm theo
Dihydrofolic Acid
Thuốc Gốc
Small Molecule
CAS: 4033-27-6
CTHH: C19H21N7O6
PTK: 443.4133
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H21N7O6
Phân tử khối
443.4133
Monoisotopic mass
443.155331439
InChI
InChI=1S/C19H21N7O6/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/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m1/s1
InChI Key
InChIKey=OZRNSSUDZOLUSN-GFCCVEGCSA-N
IUPAC Name
(2R)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
Traditional IUPAC Name
dihydrofolic acid
SMILES
NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)=N2)N1
Độ hòa tan
1.41e-01 g/l
logP
-1.8
logS
-3.5
pKa (strongest acidic)
3.38
pKa (Strongest Basic)
3.23
PSA
207.6 Å2
Refractivity
120.99 m3·mol-1
Polarizability
43.88 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/DB02015
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=16219270
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508318
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C00415
ChemSpider
http://www.chemspider.com/Chemical-Structure.641.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50004473
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