N-[5'-O-Phosphono-Ribofuranosyl]-2-[2-Hydroxy-2-[4-[Glutamic Acid]-N-Carbonylphenyl]-3-[2-Amino-4-Hy
Thuốc Gốc
Small Molecule
CTHH: C30H37N6O15P
PTK: 752.6197
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C30H37N6O15P
Phân tử khối
752.6197
Monoisotopic mass
752.205451056
InChI
InChI=1S/C30H37N6O15P/c31-29-34-18-6-1-14(9-17(18)26(43)36-29)10-30(46,16-4-2-15(3-5-16)25(42)33-19(28(44)45)7-8-22(38)39)13-32-11-21(37)35-27-24(41)23(40)20(51-27)12-50-52(47,48)49/h1-6,9,19-20,23-24,27,32,40-41,46H,7-8,10-13H2,(H,33,42)(H,35,37)(H,38,39)(H,44,45)(H2,47,48,49)(H3,31,34,36,43)/t19-,20+,23+,24-,27-,30-/m1/s1
InChI Key
InChIKey=QZUCAWXKEZPFBV-RCQHZQLASA-N
IUPAC Name
(2R)-2-({4-[(2S)-1-(2-amino-4-hydroxyquinazolin-6-yl)-3-[({[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]carbamoyl}methyl)amino]-2-hydroxypropan-2-yl]phenyl}formamido)pentanedioic acid
Traditional IUPAC Name
(2R)-2-({4-[(2S)-1-(2-amino-4-hydroxyquinazolin-6-yl)-3-[({[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]carbamoyl}methyl)amino]-2-hydroxypropan-2-yl]phenyl}formamido)pentanedioic acid
SMILES
NC1=NC(O)=C2C=C(C[C@@](O)(CNCC(=O)N[C@@H]3O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]3O)C3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)C=CC2=N1
Độ hòa tan
5.28e-02 g/l
logP
-3.3
logS
-4.2
pKa (strongest acidic)
1.1
pKa (Strongest Basic)
8.16
PSA
353.54 Å2
Refractivity
174.93 m3·mol-1
Polarizability
70.71 Å3
Rotatable Bond Count
17
H Bond Acceptor Count
18
H Bond Donor Count
12
Physiological Charge
-3
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading