Phosphoribosyl Atp
Thuốc Gốc
Small Molecule
CTHH: C15H19N5O20P4
PTK: 713.2279
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C15H19N5O20P4
Phân tử khối
713.2279
Monoisotopic mass
712.957384121
InChI
InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-6/t5-,6-,8-,9+,10-,11-,14-,15-/m1/s1
InChI Key
InChIKey=RKNHJBVBFHDXGR-QBPNNELESA-H
IUPAC Name
(R)-{[(S)-([(2R,3R,4R,5R)-5-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]-6-imino-6,9-dihydro-1H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxy}(phosphonatooxy)phosphinate
Traditional IUPAC Name
(R)-[(S)-([(2R,3R,4R,5R)-5-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]-6-iminopurin-9-yl}-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxy(phosphonatooxy)phosphinate
SMILES
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@]([O-])(=O)O[P@]([O-])(=O)OP([O-])([O-])=O)N1C=NC2=C1N=CN([C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C2=N
Độ hòa tan
1.79e+01 g/l
logP
-5
logS
-1.7
pKa (strongest acidic)
0.66
pKa (Strongest Basic)
1.71
PSA
400.21 Å2
Refractivity
137.56 m3·mol-1
Polarizability
54.63 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
20
H Bond Donor Count
5
Physiological Charge
-5
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
KEGG Compound
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