CDP-DG(20:0/25:0)
Mrv1652306201617212D
78 79 0 0 1 0 999 V2000
17.4451 -4.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4838 -4.5706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5226 -4.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4061 -4.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5612 -4.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7337 -5.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3206 -5.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4768 -4.2072 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.4768 -5.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8027 -4.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4768 -3.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8732 -4.1777 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.8732 -5.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1992 -4.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8732 -3.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1589 -6.7486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.8306 -6.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7371 -5.8702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.0550 -5.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1058 -5.8608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.8357 -7.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1528 -7.5601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1017 -5.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4120 -3.3822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.4120 -4.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6975 -2.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6975 -4.6197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.9830 -3.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9830 -4.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6976 -2.1447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.1119 -4.5018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8468 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8468 -3.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1327 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4185 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7044 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9903 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2762 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5620 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8479 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1337 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4196 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7054 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9913 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2772 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5631 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8489 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1348 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4206 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7065 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9923 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2782 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0193 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0193 -6.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3052 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5910 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8769 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1627 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4486 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7344 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0203 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3062 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5920 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8779 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1637 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4496 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7354 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0213 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3072 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5931 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8789 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1648 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4506 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7365 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0223 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6918 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4059 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1200 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 1 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
8 4 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
12 10 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
14 23 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 1 0 0 0
18 19 1 0 0 0 0
18 17 1 0 0 0 0
18 27 1 1 0 0 0
19 20 1 0 0 0 0
20 16 1 0 0 0 0
20 23 1 1 0 0 0
21 17 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 31 2 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
32 5 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
53 6 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB12497
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C57H107N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-53(62)73-49(46-70-52(61)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2)47-71-76(66,67)75-77(68,69)72-48-50-54(63)55(64)56(74-50)60-45-44-51(58)59-57(60)65/h44-45,49-50,54-56,63-64H,3-43,46-48H2,1-2H3,(H,66,67)(H,68,69)(H2,58,59,65)/t49-,50-,54+,55?,56-/m1/s1
> <INCHI_KEY>
ABBOCIUFXUGUQE-MDZYJKDWSA-N
> <FORMULA>
C57H107N3O15P2
> <MOLECULAR_WEIGHT>
1136.437
> <EXACT_MASS>
1135.717743753
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
184
> <JCHEM_AVERAGE_POLARIZABILITY>
132.63458666032426
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-3-(icosanoyloxy)-2-(pentacosanoyloxy)propoxy]phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
8.26
> <JCHEM_LOGP>
15.336142423666665
> <ALOGPS_LOGS>
-6.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.2716255536258676
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8631673662376511
> <JCHEM_PKA_STRONGEST_BASIC>
-0.03198989821723941
> <JCHEM_POLAR_SURFACE_AREA>
263.27
> <JCHEM_REFRACTIVITY>
300.0235
> <JCHEM_ROTATABLE_BOND_COUNT>
55
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.69e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-3-(icosanoyloxy)-2-(pentacosanoyloxy)propoxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB12497
> <GENERIC_NAME>
CDP-DG(20:0/25:0)
$$$$