1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-NITRO-1H-INDOLE
Thuốc Gốc
Small Molecule
CTHH: C13H15N2O8P
PTK: 358.2406
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C13H15N2O8P
Phân tử khối
358.2406
Monoisotopic mass
358.056601978
InChI
InChI=1S/C13H15N2O8P/c16-11-6-13(23-12(11)7-22-24(19,20)21)14-4-3-8-5-9(15(17)18)1-2-10(8)14/h1-5,11-13,16H,6-7H2,(H2,19,20,21)/t11-,12+,13+/m0/s1
InChI Key
InChIKey=FQCJFJRLZCIFHB-YNEHKIRRSA-N
IUPAC Name
{[(2R,3S,5R)-3-hydroxy-5-(5-nitro-1H-indol-1-yl)oxolan-2-yl]methoxy}phosphonic acid
Traditional IUPAC Name
[(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methoxyphosphonic acid
SMILES
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=O)N1C=CC2=CC(=CC=C12)[N+]([O-])=O
Độ hòa tan
1.04e+00 g/l
logP
1.23
logS
-2.5
pKa (strongest acidic)
1.23
pKa (Strongest Basic)
-3.2
PSA
146.97 Å2
Refractivity
80.43 m3·mol-1
Polarizability
31.93 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
-2
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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