CDP-DG(12:0/15:1(9Z))
Mrv1652306201616452D
60 61 0 0 1 0 999 V2000
17.4448 -4.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4836 -4.5706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5224 -4.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4059 -4.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5611 -4.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7335 -5.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3204 -5.7229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4766 -4.2072 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.4766 -5.3367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8025 -4.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4766 -3.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8729 -4.1777 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.8729 -5.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1989 -4.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8729 -3.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1586 -6.7485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.8302 -6.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7367 -5.8702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.0547 -5.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1055 -5.8607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.8353 -7.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1525 -7.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1014 -5.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4116 -3.3822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.4116 -4.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6971 -2.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6971 -4.6197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.9827 -3.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9827 -4.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6972 -2.1447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.1116 -4.5018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8467 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8467 -3.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1326 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4184 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7043 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9902 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2760 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5619 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8478 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1336 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4195 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7053 -4.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9912 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0191 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0191 -6.8645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3050 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5908 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8767 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1626 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4485 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7343 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0202 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3061 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4810 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7669 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0528 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3386 -5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6245 -6.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9104 -5.6800 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
45 6 1 0 0 0 0
45 46 2 0 0 0 0
45 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
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 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
M END
> <DATABASE_ID>
MMDBc0043982
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCC\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C39H69N3O15P2/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-35(44)55-31(28-52-34(43)24-22-20-18-16-12-10-8-6-4-2)29-53-58(48,49)57-59(50,51)54-30-32-36(45)37(46)38(56-32)42-27-26-33(40)41-39(42)47/h11,13,26-27,31-32,36-38,45-46H,3-10,12,14-25,28-30H2,1-2H3,(H,48,49)(H,50,51)(H2,40,41,47)/b13-11-/t31-,32-,36+,37?,38-/m1/s1
> <INCHI_KEY>
HWAUZPNGINIYJA-AYBXMSTPSA-N
> <FORMULA>
C39H69N3O15P2
> <MOLECULAR_WEIGHT>
881.935
> <EXACT_MASS>
881.42039253
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
128
> <JCHEM_AVERAGE_POLARIZABILITY>
93.55234588122599
> <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}({[(2R)-3-(dodecanoyloxy)-2-[(9Z)-pentadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
4.70
> <JCHEM_LOGP>
6.971984797
> <ALOGPS_LOGS>
-4.53
> <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>
218.32210000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.58e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-3-(dodecanoyloxy)-2-[(9Z)-pentadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$