Tyrosyladenylate
Thuốc Gốc
Small Molecule
CTHH: C19H23N7O8S
PTK: 509.493
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H23N7O8S
Phân tử khối
509.493
Monoisotopic mass
509.132881437
InChI
InChI=1S/C19H23N7O8S/c20-11(5-9-1-3-10(27)4-2-9)18(30)25-35(31,32)33-6-12-14(28)15(29)19(34-12)26-8-24-13-16(21)22-7-23-17(13)26/h1-4,7-8,11-12,14-15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/t11-,12-,14-,15+,19+/m0/s1
InChI Key
InChIKey=MJZAZMKENKZBAJ-NEYKFGMSSA-N
IUPAC Name
(2S)-2-amino-1-[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]-3-(4-hydroxyphenyl)propan-1-one
Traditional IUPAC Name
(2S)-2-amino-1-({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)-3-(4-hydroxyphenyl)propan-1-one
SMILES
N[C@@H](CC1=CC=C(O)C=C1)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N
Độ hòa tan
2.15e+00 g/l
logP
-2.6
logS
-2.4
pKa (strongest acidic)
2.74
pKa (Strongest Basic)
6.42
PSA
238.03 Å2
Refractivity
118.74 m3·mol-1
Polarizability
48.24 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
13
H Bond Donor Count
6
Physiological Charge
-1
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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