Nitromethyldethia Coenzyme A
Thuốc Gốc
Small Molecule
CTHH: C22H37N8O18P3
PTK: 794.4933
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H37N8O18P3
Phân tử khối
794.4933
Monoisotopic mass
794.143865956
InChI
InChI=1S/C22H37N8O18P3/c1-22(2,17(33)20(34)25-6-4-13(31)24-5-3-7-30(35)36)9-45-51(42,43)48-50(40,41)44-8-12-16(47-49(37,38)39)15(32)21(46-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,32-33H,3-9H2,1-2H3,(H,24,31)(H,25,34)(H,40,41)(H,42,43)(H2,23,26,27)(H2,37,38,39)/t12-,15+,16-,17-,21+/m0/s1
InChI Key
InChIKey=PUGKTLRHGHIDCJ-MHLKFSCXSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(3-nitropropyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(3-nitropropyl)carbamoyl]ethyl}carbamoyl)propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
SMILES
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCC[N+]([O-])=O
Độ hòa tan
3.79e+00 g/l
logP
-7.3
logS
-2.3
pKa (strongest acidic)
0.83
pKa (Strongest Basic)
4.95
PSA
392.38 Å2
Refractivity
165.75 m3·mol-1
Polarizability
69.08 Å3
Rotatable Bond Count
20
H Bond Acceptor Count
18
H Bond Donor Count
9
Physiological Charge
-4
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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