Deamido-Nad+
Thuốc Gốc
Small Molecule
CTHH: C21H27N6O15P2
PTK: 665.4178
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H27N6O15P2
Phân tử khối
665.4178
Monoisotopic mass
665.100962248
InChI
InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15+,16+,19+,20+/m0/s1
InChI Key
InChIKey=SENPVEZBRZQVST-AAIUHBJKSA-O
IUPAC Name
1-[(2R,3R,4R,5S)-5-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carboxy-1$l^{5}-pyridin-1-ylium
Traditional IUPAC Name
1-[(2R,3R,4R,5S)-5-{[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carboxy-1$l^{5}-pyridin-1-ylium
SMILES
NC1=NC=NC2=C1N=CN2[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)[N+]2=CC=CC(=C2)C(O)=O)[C@H](O)[C@H]1O
Độ hòa tan
1.88e+00 g/l
logP
-9.9
logS
-2.6
pKa (strongest acidic)
1.81
pKa (Strongest Basic)
5
PSA
312.47 Å2
Refractivity
140.17 m3·mol-1
Polarizability
57.32 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
16
H Bond Donor Count
8
Physiological Charge
-2
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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