Dephospho Coenzyme A
Thuốc Gốc
Small Molecule
CTHH: C21H35N7O13P2S
PTK: 687.554
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H35N7O13P2S
Phân tử khối
687.554
Monoisotopic mass
687.148877955
InChI
InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15+,16-,20+/m0/s1
InChI Key
InChIKey=KDTSHFARGAKYJN-OIODXMIOSA-N
IUPAC Name
[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphinic acid
Traditional IUPAC Name
{[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxyphosphinic acid
SMILES
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCS
Độ hòa tan
2.56e+00 g/l
logP
-5.9
logS
-2.4
pKa (strongest acidic)
1.86
pKa (Strongest Basic)
5
PSA
300.03 Å2
Refractivity
151.87 m3·mol-1
Polarizability
62.51 Å3
Rotatable Bond Count
16
H Bond Acceptor Count
14
H Bond Donor Count
9
Physiological Charge
-2
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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