Tungstopterin Cofactor
Các tên gọi khác (1) :
- PTE
Thuốc Gốc
Small Molecule
CTHH: C20H27MgN10O14P2S4W
PTK: 1029.84
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H27MgN10O14P2S4W
Phân tử khối
1029.84
Monoisotopic mass
1028.942600857
InChI
InChI=1S/2C10H14N5O6PS2.Mg.2H2O.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2;/q;;+4;;;+1/p-5/t2*2-,3+,9-;;;;/m00..../s1
InChI Key
InChIKey=SAWHEYVWORXKNX-MEIWGLHLSA-I
IUPAC Name
{[(5aS,8S,9aS)-2-amino-4-oxo-6,7-disulfanyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}({[({[(5aS,8S,9aS)-2-amino-4-oxo-7-sulfanyl-6-(tungsteniosulfanyl)-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl)oxy]dihydroxymagnesio}oxy)phosphinic acid
Traditional IUPAC Name
[(5aS,8S,9aS)-2-amino-4-oxo-6,7-disulfanyl-3H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy[({[(5aS,8S,9aS)-2-amino-4-oxo-7-sulfanyl-6-(tungsteniosulfanyl)-3H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy(hydroxy)phosphoryl}oxy)dihydroxymagnesio]oxyphosphinic acid
SMILES
NC1=NC2=C(N[C@H]3[C@@H](N2)O[C@@H](CO[P@](O)(=O)O[Mg](O)(O)O[P@@](O)(=O)OC[C@@H]2O[C@@H]4NC5=C(N[C@@H]4C(S[W])=C2S)C(=O)NC(N)=N5)C(S)=C3S)C(=O)N1
Độ hòa tan
1.08e+00 g/l
logP
-7.4
logS
-3
pKa (strongest acidic)
2.73
pKa (Strongest Basic)
4.36
PSA
353.52 Å2
Refractivity
199.73 m3·mol-1
Polarizability
72.68 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
18
H Bond Donor Count
15
Physiological Charge
-4
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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