3-Acetyl Pyridine Adenine Dinucleotide
Thuốc Gốc
Small Molecule
CTHH: C22H28N6O14P2
PTK: 662.437
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H28N6O14P2
Phân tử khối
662.437
Monoisotopic mass
662.113872658
InChI
InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/t12-,13-,15-,16-,17+,18+,21+,22+/m0/s1
InChI Key
InChIKey=KPVQNXLUPNWQHM-IYAKUPGSSA-N
IUPAC Name
3-acetyl-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]-1$l^{5}-pyridin-1-ylium
Traditional IUPAC Name
3-acetyl-1-[(2R,3R,4R,5S)-5-({[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-1$l^{5}-pyridin-1-ylium
SMILES
CC(=O)C1=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
2.11e+00 g/l
logP
-9.8
logS
-2.5
pKa (strongest acidic)
1.86
pKa (Strongest Basic)
5
PSA
295.07 Å2
Refractivity
142.2 m3·mol-1
Polarizability
58.08 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
15
H Bond Donor Count
6
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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