2'-Monophosphoadenosine 5'-Diphosphoribose
Thuốc Gốc
Small Molecule
CTHH: C21H28N7O17P3
PTK: 743.405
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H28N7O17P3
Phân tử khối
743.405
Monoisotopic mass
743.075452041
InChI
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15+,16+,20+,21+/m0/s1
InChI Key
InChIKey=XJLXINKUBYWONI-XCSFTKGKSA-N
IUPAC Name
1-[(2R,3R,4R,5S)-5-({[(S)-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium
Traditional IUPAC Name
1-[(2R,3R,4R,5S)-5-({[(S)-([(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium
SMILES
NC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@@H](CO[P@]([O-])(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](OP(O)(O)=O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O
Độ hòa tan
4.84e+00 g/l
logP
-11
logS
-2.2
pKa (strongest acidic)
0.66
pKa (Strongest Basic)
4.92
PSA
367.62 Å2
Refractivity
151.75 m3·mol-1
Polarizability
62.06 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
17
H Bond Donor Count
8
Physiological Charge
-3
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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