Mrv1572009081521532D
64 65 0 0 1 0 999 V2000
4.9929 14.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7116 14.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4218 14.8102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1405 14.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8507 14.8248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1489 13.5800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4387 13.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7200 13.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8676 13.1749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6178 13.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1760 12.9107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9956 13.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4873 12.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3069 12.4376 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.4015 11.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2122 13.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1264 12.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6182 11.8698 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.9557 11.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2806 12.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1099 11.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9295 11.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4212 10.6395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0934 9.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2738 9.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9460 9.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4377 8.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1264 8.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7986 8.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2903 7.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9791 8.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6512 7.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8317 7.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5039 6.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6843 6.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3565 5.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5369 5.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2091 4.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3896 4.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2407 10.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7325 10.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4047 9.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5520 10.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0438 9.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8633 9.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3550 8.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1746 9.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6663 8.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4859 8.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9776 7.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7972 7.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2889 7.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1085 7.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6002 6.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4198 6.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9115 6.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7310 6.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2228 5.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0423 5.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8949 4.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7709 12.1921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1141 11.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9622 12.3553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3548 11.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
2 8 1 0 0 0 0
9 6 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 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
23 40 1 6 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 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
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
58 59 1 0 0 0 0
58 60 1 0 0 0 0
11 61 1 0 0 0 0
61 62 1 1 0 0 0
61 63 1 0 0 0 0
9 63 1 0 0 0 0
63 64 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0032571
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCC(O)CC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C43H79N3O16P2/c1-4-5-6-7-15-19-22-25-34(47)29-39(49)57-30-35(60-38(48)26-23-20-17-14-12-10-8-9-11-13-16-18-21-24-33(2)3)31-58-63(53,54)62-64(55,56)59-32-36-40(50)41(51)42(61-36)46-28-27-37(44)45-43(46)52/h27-28,33-36,40-42,47,50-51H,4-26,29-32H2,1-3H3,(H,53,54)(H,55,56)(H2,44,45,52)/t34?,35-,36-,40-,41-,42-/m1/s1
> <INCHI_KEY>
SSHMHANXDRKNQG-HQQMOLGISA-N
> <FORMULA>
C43H79N3O16P2
> <MOLECULAR_WEIGHT>
956.058
> <EXACT_MASS>
955.493557472
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
143
> <JCHEM_AVERAGE_POLARIZABILITY>
102.88446010786636
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-3-[(3-hydroxydodecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
4.87
> <JCHEM_LOGP>
7.723820477999997
> <ALOGPS_LOGS>
-4.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
1.8631673657139758
> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.03198994044173631
> <JCHEM_PKA_STRONGEST_BASIC>
3.2716255536035943
> <JCHEM_POLAR_SURFACE_AREA>
283.5
> <JCHEM_REFRACTIVITY>
237.07260000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.58e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-3-[(3-hydroxydodecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$