2'-O-Acetyl Adenosine-5-Diphosphoribose
Thuốc Gốc
Small Molecule
CTHH: C17H25N5O15P2
PTK: 601.3524
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H25N5O15P2
Phân tử khối
601.3524
Monoisotopic mass
601.082238179
InChI
InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8+,10-,11+,12+,13-,16+,17-/m0/s1
InChI Key
InChIKey=BFNOPXRXIQJDHO-BVNNLCGGSA-N
IUPAC Name
{[(2R,3R,4S,5S)-4-(acetyloxy)-3,5-dihydroxyoxolan-2-yl]methoxy}[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
Traditional IUPAC Name
[(2R,3R,4S,5S)-4-(acetyloxy)-3,5-dihydroxyoxolan-2-yl]methoxy({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid
SMILES
CC(=O)O[C@@H]1[C@@H](O)O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H]1O
Độ hòa tan
3.54e+00 g/l
logP
-6.2
logS
-2.2
pKa (strongest acidic)
1.86
pKa (Strongest Basic)
5
PSA
297.59 Å2
Refractivity
120.27 m3·mol-1
Polarizability
50.51 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
15
H Bond Donor Count
7
Physiological Charge
-2
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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