Nicotinamide-Adenine-Dinucleotide-5-Hydroxy-4-Oxonorvaline
Thuốc Gốc
Small Molecule
CTHH: C26H35N8O18P2
PTK: 809.5464
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C26H35N8O18P2
Phân tử khối
809.5464
Monoisotopic mass
809.15445438
InChI
InChI=1S/C26H34N8O18P2/c27-11(26(42)43)3-12(35)16(36)9-1-2-33(4-10(9)22(29)41)24-19(39)17(37)13(50-24)5-48-53(44,45)52-54(46,47)49-6-14-18(38)20(40)25(51-14)34-8-32-15-21(28)30-7-31-23(15)34/h1-2,4,7-8,11,13-14,16-20,24-25,36-40H,3,5-6,27H2,(H6-,28,29,30,31,41,42,43,44,45,46,47)/p+1/t11-,13-,14-,16-,17-,18-,19+,20+,24+,25+/m0/s1
InChI Key
InChIKey=RSVNLFPFYXGAGU-LYKGGFJWSA-O
IUPAC Name
4-[(1S,4S)-4-amino-4-carboxy-1-hydroxy-2-oxobutyl]-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-carbamoyl-1$l^{5}-pyridin-1-ylium
Traditional IUPAC Name
4-[(1S,4S)-4-amino-4-carboxy-1-hydroxy-2-oxobutyl]-1-[(2R,3R,4R,5S)-5-{[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium
SMILES
N[C@@H](CC(=O)[C@@H](O)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)C(O)=O
Độ hòa tan
3.22e+00 g/l
logP
-15
logS
-2.4
pKa (strongest acidic)
0.8
pKa (Strongest Basic)
8.67
PSA
418.88 Å2
Refractivity
172.08 m3·mol-1
Polarizability
70.81 Å3
Rotatable Bond Count
16
H Bond Acceptor Count
20
H Bond Donor Count
11
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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