Nicotinamide Adenine Dinucleotide 3-Pentanone Adduct
Thuốc Gốc
Small Molecule
CTHH: C26H35N7O15P2
PTK: 747.5415
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C26H35N7O15P2
Phân tử khối
747.5415
Monoisotopic mass
747.166636509
InChI
InChI=1S/C26H35N7O15P2/c1-3-14(34)11(2)12-4-5-32(6-13(12)23(28)39)25-20(37)18(35)15(46-25)7-44-49(40,41)48-50(42,43)45-8-16-19(36)21(38)26(47-16)33-10-31-17-22(27)29-9-30-24(17)33/h4-6,9-11,15-16,18-21,25-26,35-38H,3,7-8H2,1-2H3,(H5-,27,28,29,30,39,40,41,42,43)/t11-,15-,16-,18-,19-,20+,21+,25+,26+/m0/s1
InChI Key
InChIKey=BZJFKYRGSZWSLT-LCFZZZLDSA-N
IUPAC Name
1-[(2R,3R,4R,5S)-5-({[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-4-[(2S)-3-oxopentan-2-yl]-1$l^{5}-pyridin-1-ylium
Traditional IUPAC Name
1-[(2R,3R,4R,5S)-5-({[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-4-[(2S)-3-oxopentan-2-yl]-1$l^{5}-pyridin-1-ylium
SMILES
CCC(=O)[C@@H](C)C1=CC=[N+](C=C1C(N)=O)[C@@H]1O[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](O)[C@H]1O
Độ hòa tan
1.81e+00 g/l
logP
-9.3
logS
-2.6
pKa (strongest acidic)
-7
pKa (Strongest Basic)
5
PSA
338.16 Å2
Refractivity
164.94 m3·mol-1
Polarizability
67.47 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
16
H Bond Donor Count
7
Physiological Charge
-1
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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