Desulfo-Coenzyme A
Thuốc Gốc
Small Molecule
CAS: 5863-40-1
CTHH: C21H36N7O16P3
PTK: 735.4691
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
735.4691
Monoisotopic mass
735.143137675
InChI
InChI=1S/C21H36N7O16P3/c1-4-23-12(29)5-6-24-19(32)16(31)21(2,3)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/h9-11,14-16,20,30-31H,4-8H2,1-3H3,(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=ILWZMFJBPIYQKW-KOESHRMJSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3S)-3-{[2-(ethylcarbamoyl)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-[({[(3S)-3-{[2-(ethylcarbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid
SMILES
CCNC(=O)CCNC(=O)[C@@H](O)C(C)(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
Độ hòa tan
4.61e+00 g/l
logP
-6.9
logS
-2.2
pKa (strongest acidic)
0.83
pKa (Strongest Basic)
4.95
PSA
346.56 Å2
Refractivity
155.01 m3·mol-1
Polarizability
63.76 Å3
Rotatable Bond Count
17
H Bond Acceptor Count
16
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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