Mrv0541 10101207442D
64 65 0 0 1 0 999 V2000
-3.9627 -3.5389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1377 -3.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7229 -2.8284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8979 -2.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4831 -2.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4877 -3.5468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9024 -4.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7274 -4.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6627 -3.5494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1756 -2.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6082 -3.1410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2772 -2.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1935 -1.8374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8625 -1.3546 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.5315 -0.8718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3797 -0.6856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3453 -2.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1661 -1.9400 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.2497 -2.7607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9868 -1.8564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0824 -1.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7514 -0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6678 0.1843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9152 0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2462 0.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4936 0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4100 1.1982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8246 -0.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0720 0.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5969 -0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3496 0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0185 -0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7711 -0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4401 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1927 -0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8617 -0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7781 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4471 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1997 -1.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2833 -0.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0359 -0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1195 0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3368 0.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0894 0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1730 -0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7584 0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5110 0.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1799 0.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9325 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6015 1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3541 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4378 -0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7688 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8524 -1.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6050 -1.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2740 -1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0266 -1.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6956 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4482 -1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1171 -0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6056 -3.9660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2714 -4.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1799 -4.2184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4373 -5.0022 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
30 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 2 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
23 43 1 1 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 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 2 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
59 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>
M2MDB001597
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCC\C=C/CCCCCCCC(=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)CCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C44H77N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h13-16,31-32,36-37,41-43,50-51H,3-12,17-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/b15-13-,16-14-/t36-,37-,41-,42-,43-/m1/s1
> <INCHI_KEY>
LBKBJHVQQNUXGQ-ATKZGQRLSA-N
> <FORMULA>
C44H77N3O15P2
> <MOLECULAR_WEIGHT>
950.0408
> <EXACT_MASS>
949.482991833
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
100.26860829933635
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <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)phosphoryl)oxy][(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
6.03
> <JCHEM_LOGP>
8.558535604971427
> <ALOGPS_LOGS>
-5.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.252975851119642
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8590453461367051
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5215044803626351
> <JCHEM_POLAR_SURFACE_AREA>
263.27
> <JCHEM_REFRACTIVITY>
242.44370000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.60e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21188
> <GENERIC_NAME>
CDP-1,2-dihexadec-9-enoylglycerol
$$$$