Tìm theo
5,10-Dimethylene Tetrahydromethanopterin
Thuốc Gốc
Small Molecule
CTHH: C31H45N6O16P
PTK: 788.6934
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C31H45N6O16P
Phân tử khối
788.6934
Monoisotopic mass
788.262965934
InChI
InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18-,19+,20-,22+,24-,25-,26+,30+/m1/s1
InChI Key
InChIKey=GBMIGEWJAPFSQI-FLVBPUPRSA-N
IUPAC Name
(2S)-2-[({[(2R,3S,4S,5S)-5-{[(2R,3R,4R)-5-{4-[(6R,6aS,7S)-3-amino-6,7-dimethyl-1-oxo-1H,2H,5H,6H,6aH,7H,8H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]pentanedioic acid
Traditional IUPAC Name
(2S)-2-({[(2R,3S,4S,5S)-5-{[(2R,3R,4R)-5-{4-[(6R,6aS,7S)-3-amino-6,7-dimethyl-1-oxo-2H,5H,6H,6aH,7H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)pentanedioic acid
SMILES
C[C@H]1[C@@H]2[C@@H](C)NC3=C(N2CN1C1=CC=C(C[C@@H](O)[C@@H](O)[C@H](O)CO[C@H]2O[C@H](CO[P@@](O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@@H]2O)C=C1)C(=O)NC(N)=N3
Độ hòa tan
1.48e+00 g/l
logP
-2.6
logS
-2.7
pKa (strongest acidic)
1.75
pKa (Strongest Basic)
4.62
PSA
335.96 Å2
Refractivity
190.08 m3·mol-1
Polarizability
76.79 Å3
Rotatable Bond Count
17
H Bond Acceptor Count
19
H Bond Donor Count
11
Physiological Charge
-3
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03481
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936694
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46506106
ChemSpider
http://www.chemspider.com/Chemical-Structure.863.html
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