Coenzyme a Persulfide
Thuốc Gốc
Small Molecule
CTHH: C21H36N7O16P3S2
PTK: 799.599
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H36N7O16P3S2
Phân tử khối
799.599
Monoisotopic mass
799.087279055
InChI
InChI=1S/C21H36N7O16P3S2/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14+,15-,16-,20+/m0/s1
InChI Key
InChIKey=REVPHPVBPSIEKM-VPHNIEJBSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-disulfanylethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-({2-[(2-disulfanylethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-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)NCCSS
Độ hòa tan
4.26e+00 g/l
logP
-6.5
logS
-2.3
pKa (strongest acidic)
0.83
pKa (Strongest Basic)
4.95
PSA
346.56 Å2
Refractivity
168.51 m3·mol-1
Polarizability
70.15 Å3
Rotatable Bond Count
19
H Bond Acceptor Count
16
H Bond Donor Count
10
Physiological Charge
-4
Number of Rings
3
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