Nicotinamide Adenine Dinucleotide Acetone Adduct
Thuốc Gốc
Small Molecule
CTHH: C24H31N7O15P2
PTK: 719.4884
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
719.4884
Monoisotopic mass
719.135336381
InChI
InChI=1S/C24H31N7O15P2/c1-10(32)4-11-2-3-30(5-12(11)21(26)37)23-18(35)16(33)13(44-23)6-42-47(38,39)46-48(40,41)43-7-14-17(34)19(36)24(45-14)31-9-29-15-20(25)27-8-28-22(15)31/h2-3,5,8-9,13-14,16-19,23-24,33-36H,4,6-7H2,1H3,(H5-,25,26,27,28,37,38,39,40,41)/t13-,14-,16-,17-,18+,19+,23+,24+/m0/s1
InChI Key
InChIKey=SGHBFOOIAAJJMI-GHBUABFFSA-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-(2-oxopropyl)-1$l^{5}-pyridin-1-ylium
Traditional IUPAC Name
1-[(2R,3R,4R,5S)-5-({[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-4-(2-oxopropyl)-1$l^{5}-pyridin-1-ylium
SMILES
CC(=O)CC1=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
1.70e+00 g/l
logP
-10
logS
-2.7
pKa (strongest acidic)
-7
pKa (Strongest Basic)
5
PSA
338.16 Å2
Refractivity
155.73 m3·mol-1
Polarizability
63.53 Å3
Rotatable Bond Count
13
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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