CDP-DG(12:0(3-OH)/12:0)
Mrv1652308101904322D
58 59 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
12.4185 -3.3867 0.0000 O 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
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
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
35 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
46 6 1 0 0 0 0
46 47 2 0 0 0 0
46 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 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
M END
> <DATABASE_ID>
M2MDB006762
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](COC(=O)CC(O)CCCCCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C36H65N3O16P2/c1-3-5-7-9-11-12-14-16-18-20-31(41)53-28(24-50-32(42)23-27(40)19-17-15-13-10-8-6-4-2)25-51-56(46,47)55-57(48,49)52-26-29-33(43)34(44)35(54-29)39-22-21-30(37)38-36(39)45/h21-22,27-29,33-35,40,43-44H,3-20,23-26H2,1-2H3,(H,46,47)(H,48,49)(H2,37,38,45)/t27?,28-,29-,33+,34?,35-/m1/s1
> <INCHI_KEY>
NXUDFZKAZZEHSL-BRZZSJEDSA-N
> <FORMULA>
C36H65N3O16P2
> <MOLECULAR_WEIGHT>
857.869
> <EXACT_MASS>
857.384007021
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
122
> <JCHEM_AVERAGE_POLARIZABILITY>
89.7549475966446
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <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)-2-(dodecanoyloxy)-3-[(3-hydroxydodecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
3.05
> <JCHEM_LOGP>
4.769389391666665
> <ALOGPS_LOGS>
-3.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
1.8631673657139758
> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.03198994044173453
> <JCHEM_PKA_STRONGEST_BASIC>
3.271625553603594
> <JCHEM_POLAR_SURFACE_AREA>
283.49999999999994
> <JCHEM_REFRACTIVITY>
204.91800000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.81e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2-(dodecanoyloxy)-3-[(3-hydroxydodecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24645
> <GENERIC_NAME>
CDP-DG(12:0(3-OH)/12:0)
$$$$