2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Imino]-5-Phosphono-Pent-3-Enoic Acid
Thuốc Gốc
Small Molecule
CTHH: C13H18N2O10P2
PTK: 424.2369
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C13H18N2O10P2
Phân tử khối
424.2369
Monoisotopic mass
424.04366783
InChI
InChI=1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2+,15-11-
InChI Key
InChIKey=VKWJKURKEYQKKW-QDWZKYKZSA-N
IUPAC Name
(2Z,3E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-5-phosphonopent-3-enoic acid
Traditional IUPAC Name
(2Z,3E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-5-phosphonopent-3-enoic acid
SMILES
CC1=NC=C(COP(O)(O)=O)C(C\N=C(\C=C\CP(O)(O)=O)/C(O)=O)=C1O
Độ hòa tan
1.52e+00 g/l
logP
-3.3
logS
-2.5
pKa (strongest acidic)
1.6
pKa (Strongest Basic)
5.57
PSA
207.07 Å2
Refractivity
92.8 m3·mol-1
Polarizability
36.04 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
11
H Bond Donor Count
6
Physiological Charge
-4
Number of Rings
1
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading