3-Aminomethyl-Pyridinium-Adenine-Dinucleotide
Thuốc Gốc
Small Molecule
CTHH: C21H29N7O13P2
PTK: 649.4416
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H29N7O13P2
Phân tử khối
649.4416
Monoisotopic mass
649.129857073
InChI
InChI=1S/C21H29N7O13P2/c22-4-10-2-1-3-27(5-10)20-16(31)14(29)11(39-20)6-37-42(33,34)41-43(35,36)38-7-12-15(30)17(32)21(40-12)28-9-26-13-18(23)24-8-25-19(13)28/h1-3,5,8-9,11-12,14-17,20-21,29-32H,4,6-7,22H2,(H3-,23,24,25,33,34,35,36)/t11-,12-,14-,15-,16+,17+,20+,21+/m0/s1
InChI Key
InChIKey=HMCRLFVYYFBZEZ-OQSIOIOUSA-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-(aminomethyl)-1$l^{5}-pyridin-1-ylium
Traditional IUPAC Name
3-(aminomethyl)-1-[(2R,3R,4R,5S)-5-({[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-1$l^{5}-pyridin-1-ylium
SMILES
NCC1=CC=C[N+](=C1)[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
2.21e+00 g/l
logP
-14
logS
-2.5
pKa (strongest acidic)
1.86
pKa (Strongest Basic)
8.49
PSA
304.02 Å2
Refractivity
140.27 m3·mol-1
Polarizability
57.39 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
15
H Bond Donor Count
7
Physiological Charge
0
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading