Pterin Cytosine Dinucleotide
Thuốc Gốc
Small Molecule
CTHH: C19H22N8O13P2S2
PTK: 696.501
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H22N8O13P2S2
Phân tử khối
696.501
Monoisotopic mass
696.022297234
InChI
InChI=1S/C19H22N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,10-11,17,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H3,21,24,25,26,30)/t5-,6+,10-,11+,17+/m0/s1
InChI Key
InChIKey=RBWYFPNWTRZKKZ-KIOPRYTQSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(8R)-2-amino-4-hydroxy-6,7-disulfanyl-8H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(8R)-2-amino-4-hydroxy-6,7-disulfanyl-8H-pyrano[3,2-g]pteridin-8-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid
SMILES
NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2OC3=NC4=C(N=C3C(S)=C2S)C(O)=NC(N)=N4)[C@H](O)[C@H]1O
Độ hòa tan
1.18e+00 g/l
logP
-2.7
logS
-2.8
pKa (strongest acidic)
1.86
pKa (Strongest Basic)
-0.56
PSA
317.71 Å2
Refractivity
152.42 m3·mol-1
Polarizability
59.96 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
17
H Bond Donor Count
9
Physiological Charge
-3
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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