P1-(5'-Adenosyl)P5-(5'-(3'azido-3'-Deoxythymidyl))Pentaphosphate
Thuốc Gốc
Small Molecule
CTHH: C20H24N10O22P5
PTK: 911.3272
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H24N10O22P5
Phân tử khối
911.3272
Monoisotopic mass
910.975470062
InChI
InChI=1S/C20H29N10O22P5/c1-8-3-29(20(34)26-18(8)33)12-2-9(27-28-22)10(47-12)4-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-5-11-14(31)15(32)19(48-11)30-7-25-13-16(21)23-6-24-17(13)30/h3,6-7,9-12,14-15,19,31-32H,2,4-5H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,24)(H,26,33,34)/p-5/t9-,10+,11-,12-,14-,15+,19+/m0/s1
InChI Key
InChIKey=QNIWSXQXLJIUJW-HCYMPCJFSA-I
IUPAC Name
(R)-{[(S)-{[(S)-{[(S)-([(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxy}phosphinato]oxy}phosphinato]oxy}({[(S)-([(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphonato)]oxy})phosphinate
Traditional IUPAC Name
(R)-[(S)-[(S)-[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxyphosphinato]oxyphosphinato]oxy[(S)-([(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl phosphonato)]oxyphosphinate
SMILES
CC1=CN([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@]([O-])(=O)O[P@@]([O-])(=O)O[P@]([O-])(=O)O[P@@]([O-])(=O)O[P@@]([O-])(=O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)N3C=NC4=C3N=CN=C4N)O2)C(=O)NC1=O
Độ hòa tan
3.98e+01 g/l
logP
-6.1
logS
-1.4
pKa (strongest acidic)
0.41
pKa (Strongest Basic)
5
PSA
463.41 Å2
Refractivity
169.88 m3·mol-1
Polarizability
70.46 Å3
Rotatable Bond Count
17
H Bond Acceptor Count
22
H Bond Donor Count
4
Physiological Charge
-5
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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