Thionicotinamide-Adenine-Dinucleotide
Thuốc Gốc
Small Molecule
CTHH: C21H27N7O13P2S
PTK: 679.491
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H27N7O13P2S
Phân tử khối
679.491
Monoisotopic mass
679.086277699
InChI
InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/t10-,11-,13-,14-,15+,16+,20+,21+/m0/s1
InChI Key
InChIKey=UQYPZLRUJKCREN-XCSFTKGKSA-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-carbamothioyl-1$l^{5}-pyridin-1-ylium
Traditional IUPAC Name
1-[(2R,3R,4R,5S)-5-({[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamothioyl-1$l^{5}-pyridin-1-ylium
SMILES
NC(=S)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](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O
Độ hòa tan
7.03e-01 g/l
logP
-9.6
logS
-3
pKa (strongest acidic)
1.86
pKa (Strongest Basic)
5
PSA
304.02 Å2
Refractivity
148.87 m3·mol-1
Polarizability
59.71 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
14
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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