Carba-Nicotinamide-Adenine-Dinucleotide
Thuốc Gốc
Small Molecule
CTHH: C22H29N7O13P2
PTK: 661.4523
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H29N7O13P2
Phân tử khối
661.4523
Monoisotopic mass
661.129857073
InChI
InChI=1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/t11-,12+,13+,15-,16-,17+,18-,22-/m1/s1
InChI Key
InChIKey=DGPLSUKWXXSBCU-QQWIQQAJSA-N
IUPAC Name
1-[(1S,2R,3R,4R)-4-({[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}methyl)-2,3-dihydroxycyclopentyl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium
Traditional IUPAC Name
1-[(1S,2R,3R,4R)-4-({[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-2,3-dihydroxycyclopentyl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium
SMILES
NC(=O)C1=CC=C[N+](=C1)[C@H]1C[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
2.06e+00 g/l
logP
-10
logS
-2.5
pKa (strongest acidic)
1.87
pKa (Strongest Basic)
5
PSA
311.86 Å2
Refractivity
144.61 m3·mol-1
Polarizability
58.32 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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