Tìm theo
Cordycepin Triphosphate
Thuốc Gốc
Small Molecule
CAS: 73-04-1
CTHH: C10H16N5O12P3
PTK: 491.1816
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C10H16N5O12P3
Phân tử khối
491.1816
Monoisotopic mass
491.000830537
InChI
InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m0/s1
InChI Key
InChIKey=NLIHPCYXRYQPSD-VGIXGZPDSA-N
IUPAC Name
({[({[(2S,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
Traditional IUPAC Name
({[(2S,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@H]1O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OP(O)(O)=O)C[C@@H]1O
Độ hòa tan
3.83e+00 g/l
logP
-5.5
logS
-2.1
pKa (strongest acidic)
0.9
pKa (Strongest Basic)
5
PSA
258.9 Å2
Refractivity
94.72 m3·mol-1
Polarizability
37.54 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
13
H Bond Donor Count
6
Physiological Charge
-3
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01860
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936242
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46506331
ChemSpider
http://www.chemspider.com/Chemical-Structure.1543.html
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