Sinapoyl Coenzyme A
Thuốc Gốc
Small Molecule
CTHH: C32H44N7O20P3S
PTK: 971.713
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C32H44N7O20P3S
Phân tử khối
971.713
Monoisotopic mass
971.157467109
InChI
InChI=1S/C32H44N7O20P3S/c1-31(2)29(32(31,45)30(44)35-8-7-20(40)34-9-10-63-21(41)6-5-16-11-17(53-3)23(42)18(12-16)54-4)58-62(51,52)59-61(49,50)55-13-19-25(57-60(46,47)48)24(43)28(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h5-6,11-12,14-15,19,24-25,28-29,42-43,45H,7-10,13H2,1-4H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t19-,24+,25-,28-,29-,32-/m1/s1
InChI Key
InChIKey=HJGDVDUGXUSOGA-YMVOPXNESA-N
IUPAC Name
{[(2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(1R,2R)-2-hydroxy-2-({2-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3,3-dimethylcyclopropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional IUPAC Name
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(1R,2R)-2-hydroxy-2-({2-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3,3-dimethylcyclopropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
SMILES
COC1=CC(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@]2(O)C(C)(C)[C@H]2O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)=CC(OC)=C1O
Độ hòa tan
3.03e+00 g/l
logP
-5.1
logS
-2.5
pKa (strongest acidic)
0.82
pKa (Strongest Basic)
4.95
PSA
402.32 Å2
Refractivity
215.2 m3·mol-1
Polarizability
89.37 Å3
Rotatable Bond Count
22
H Bond Acceptor Count
20
H Bond Donor Count
10
Physiological Charge
-4
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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