(Molybdopterin-S,S)-Dioxo-Thio-Molybdenum(V)
Thuốc Gốc
Small Molecule
CTHH: C10H13MoN5O8PS3
PTK: 554.35
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C10H13MoN5O8PS3
Phân tử khối
554.35
Monoisotopic mass
555.871793845
InChI
InChI=1S/C10H14N5O6PS2.Mo.2O.H2S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;;1H2/q;+3;;;/p-3/t2-,3-,9+;;;;/m0..../s1
InChI Key
InChIKey=SQVSRPVEMXBYTQ-ZLGQENBPSA-K
IUPAC Name
{[(1R,10R,16S)-5-amino-7,13,13-trioxo-13-sulfanyl-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methoxy}phosphonic acid
Traditional IUPAC Name
[(1R,10R,16S)-5-amino-7,13,13-trioxo-13-sulfanyl-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methoxyphosphonic acid
SMILES
NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@@H](COP(O)(O)=O)C2=C3S[Mo](S)(=O)(=O)S2)C(=O)N1
Độ hòa tan
3.93e+00 g/l
logP
-1.8
logS
-2.1
pKa (strongest acidic)
1.2
pKa (Strongest Basic)
3.84
PSA
201.67 Å2
Refractivity
106.61 m3·mol-1
Polarizability
42.64 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
11
H Bond Donor Count
7
Physiological Charge
-2
Number of Rings
4
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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