2-Acetyl-3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-4-Methyl-5-(4,6,6-Trihydroxy-3,5-Dioxa-4,6-Dipho
Thuốc Gốc
Small Molecule
CTHH: C14H21N4O8P2S
PTK: 467.351
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
467.351
Monoisotopic mass
467.055532382
InChI
InChI=1S/C14H20N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1
InChI Key
InChIKey=GYRGKLZCJRVYRV-UHFFFAOYSA-O
IUPAC Name
2-acetyl-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
Traditional IUPAC Name
2-acetyl-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
SMILES
CC(=O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1
Độ hòa tan
5.96e-02 g/l
logP
-6.9
logS
-3.9
pKa (strongest acidic)
1.78
pKa (Strongest Basic)
5.53
PSA
186.04 Å2
Refractivity
105.21 m3·mol-1
Polarizability
40.57 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
9
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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