4-Oxo-Nicotinamide-Adenine Dinucleotide Phosphate
Thuốc Gốc
Small Molecule
CTHH: C21H29N7O18P3
PTK: 760.4123
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H29N7O18P3
Phân tử khối
760.4123
Monoisotopic mass
760.078191695
InChI
InChI=1S/C21H28N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)11(44-21)5-42-49(39,40)46-48(37,38)41-4-10-13(30)15(32)20(43-10)27-2-1-9(29)8(3-27)18(23)33/h1-3,6-8,10-11,13-16,20-21,30-32H,4-5H2,(H7-,22,23,24,25,33,34,35,36,37,39,40)/q-1/p+1/t8-,10-,11-,13-,14-,15+,16+,20+,21+/m0/s1
InChI Key
InChIKey=RMBRWQPNYCYGNP-KOGMLKCQSA-O
IUPAC Name
(3S)-1-[(2R,3R,4R,5S)-5-({[(R)-[({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)$l^{3}-oxidanidylidene-$l^{5}-phosphanyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-4-oxo-3,4-dihydro-1$l^{5}-pyridin-1-ylium
Traditional IUPAC Name
(3S)-1-[(2R,3R,4R,5S)-5-({[(R)-({[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)(hydroxy)$l^{3}-oxidanidylidene-$l^{5}-phosphanyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-4-oxo-3H-1$l^{5}-pyridin-1-ylium
SMILES
NC(=O)[C@H]1C=[N+](C=CC1=O)[C@@H]1O[C@@H](CO[P@](O)(=[O-])O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](OP(O)(O)=O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O
Độ hòa tan
6.74e+00 g/l
logP
-0.06
logS
-2.1
PSA
380.99 Å2
Refractivity
164.89 m3·mol-1
Polarizability
62.78 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
0
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Substance
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