(1s)-1-(9-Deazaadenin-9-Yl)-1,4,5-Trideoxy-1,4-Imino-5-Methylthio-D-Ribitol
Thuốc Gốc
Small Molecule
CTHH: C12H19N5O2S
PTK: 297.377
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H19N5O2S
Phân tử khối
297.377
Monoisotopic mass
297.125945567
InChI
InChI=1S/C12H19N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-12,14,17-19H,3,13H2,1H3,(H,15,16)/t6-,8+,10-,11+,12-/m1/s1
InChI Key
InChIKey=YLCQGEBEQIBOOJ-XKBJCNPTSA-N
IUPAC Name
(2S,3S,4R,5S)-2-[(4R)-4-amino-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl]-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol
Traditional IUPAC Name
(2S,3S,4R,5S)-2-[(4R)-4-amino-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl]-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol
SMILES
CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)C1=CNC2=C1N=CN[C@H]2N
Độ hòa tan
8.76e-01 g/l
logP
-1.4
logS
-2.5
pKa (strongest acidic)
12.93
pKa (Strongest Basic)
8.64
PSA
118.69 Å2
Refractivity
79.17 m3·mol-1
Polarizability
31.06 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
6
H Bond Donor Count
6
Physiological Charge
2
Number of Rings
3
Bioavailability
1
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading