2'-deoxy-N-(naphthalen-1-ylmethyl)guanosine 5'-(dihydrogen phosphate)
Thuốc Gốc
Small Molecule
CTHH: C21H22N5O7P
PTK: 487.4024
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H22N5O7P
Phân tử khối
487.4024
Monoisotopic mass
487.125684595
InChI
InChI=1S/C21H22N5O7P/c27-15-8-17(33-16(15)10-32-34(29,30)31)26-11-23-18-19(26)24-21(25-20(18)28)22-9-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11,15-17,27H,8-10H2,(H2,29,30,31)(H2,22,24,25,28)/t15-,16+,17+/m0/s1
InChI Key
InChIKey=COMPKRGNHXOXMN-GVDBMIGSSA-N
IUPAC Name
{[(2R,3S,5R)-3-hydroxy-5-{2-[(naphthalen-1-ylmethyl)amino]-6-oxo-6,9-dihydro-1H-purin-9-yl}oxolan-2-yl]methoxy}phosphonic acid
Traditional IUPAC Name
[(2R,3S,5R)-3-hydroxy-5-{2-[(naphthalen-1-ylmethyl)amino]-6-oxo-1H-purin-9-yl}oxolan-2-yl]methoxyphosphonic acid
SMILES
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=O)N1C=NC2=C1N=C(NCC1=CC=CC3=C1C=CC=C3)NC2=O
Độ hòa tan
4.78e-01 g/l
logP
0.98
logS
-3
pKa (strongest acidic)
1.12
pKa (Strongest Basic)
1.9
PSA
167.53 Å2
Refractivity
119.82 m3·mol-1
Polarizability
47.48 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
9
H Bond Donor Count
5
Physiological Charge
-2
Number of Rings
5
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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