Tìm theo
10-CF3C(OH)2-DDACTHF
Các tên gọi khác (1) :
  • Hydrolyzed Form of 10-trifluoroacetyl-5,10-dideaza-acyclic-5,6,7,8-tetrahydrofolic acid
Thuốc Gốc
Small Molecule
CTHH: C22H30F3N5O8
PTK: 549.4975
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H30F3N5O8
Phân tử khối
549.4975
Monoisotopic mass
549.204647576
InChI
InChI=1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12-,13+,14-,16+,20-/m1/s1
InChI Key
InChIKey=KOLDLUFBEMUZIM-WUAYEBGVSA-N
IUPAC Name
(2R)-2-({4-[(3S)-6-[(2R,4S,5R)-2,4-diamino-6-oxo-1,3-diazinan-5-yl]-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]phenyl}formamido)pentanedioic acid
Traditional IUPAC Name
10-CF3C(OH)2-ddacthf
SMILES
N[C@@H]1N[C@H](N)[C@@H](CCC[C@@H](C2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)(O)C(F)(F)F)C(=O)N1
Độ hòa tan
1.04e+00 g/l
logP
-3.8
logS
-2.7
pKa (strongest acidic)
2.84
pKa (Strongest Basic)
7.33
PSA
237.33 Å2
Refractivity
122.56 m3·mol-1
Polarizability
50.66 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
11
H Bond Donor Count
9
Physiological Charge
-1
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03546
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936711
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505325
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