(10S)-10-Formyl-5,8,10-Trideazafolic Acid
Thuốc Gốc
Small Molecule
CTHH: C23H22N4O8
PTK: 482.4428
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H22N4O8
Phân tử khối
482.4428
Monoisotopic mass
482.1437637
InChI
InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17-/m1/s1
InChI Key
InChIKey=DAOQLLQRJAXMGY-RHSMWYFYSA-N
IUPAC Name
(2R)-2-({4-[(1R)-2-(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)-1-carboxyethyl]phenyl}formamido)pentanedioic acid
Traditional IUPAC Name
(2R)-2-({4-[(1R)-2-(2-amino-4-oxo-3H-quinazolin-6-yl)-1-carboxyethyl]phenyl}formamido)pentanedioic acid
SMILES
NC1=NC2=CC=C(C[C@@H](C(O)=O)C3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)C=C2C(=O)N1
Độ hòa tan
3.92e-02 g/l
logP
-0.14
logS
-4.1
pKa (strongest acidic)
2.75
pKa (Strongest Basic)
5.23
PSA
208.48 Å2
Refractivity
122.11 m3·mol-1
Polarizability
46.33 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
10
H Bond Donor Count
6
Physiological Charge
-3
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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