Mrv1652303302019472D
71 72 0 0 1 0 999 V2000
33.6143 -17.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0368 -13.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6143 -17.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7513 -12.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8999 -16.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4657 -13.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8999 -15.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1802 -12.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1854 -15.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8947 -13.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1854 -14.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6092 -12.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4709 -14.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3236 -13.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4709 -13.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0381 -12.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7565 -12.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0420 -13.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7526 -13.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3275 -12.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4670 -12.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6130 -13.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1815 -13.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8986 -12.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8960 -12.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1841 -13.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6105 -13.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4696 -12.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3249 -12.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7552 -13.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0394 -13.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0407 -12.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0854 -17.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2649 -17.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1828 -12.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8973 -14.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0887 -17.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8973 -13.4039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.8032 -17.8309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.5703 -17.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7539 -12.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3262 -13.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8894 -18.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6964 -18.8229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.1089 -18.1085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.4143 -18.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3908 -17.7635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.2348 -18.6034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.9294 -18.0222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.7539 -12.1664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3262 -14.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2763 -19.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0320 -19.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.0787 -19.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6118 -16.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4368 -15.4664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6598 -15.7684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9618 -16.8954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4683 -13.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6118 -14.6414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0887 -16.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6118 -12.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5569 -17.4954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7868 -15.4664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6118 -15.4664 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.3743 -16.1809 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.1828 -13.8164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.1113 -18.2802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.1030 -19.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.5203 -18.8661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.4046 -17.3383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 2 0 0 0 0
16 14 1 0 0 0 0
15 17 1 4 0 0 0
18 17 1 0 0 0 0
19 16 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
34 33 2 0 0 0 0
38 35 1 0 0 0 0
38 36 1 0 0 0 0
39 37 1 1 0 0 0
40 33 1 0 0 0 0
41 31 1 0 0 0 0
42 32 1 0 0 0 0
43 39 1 0 0 0 0
44 43 1 0 0 0 0
45 44 1 0 0 0 0
47 40 2 0 0 0 0
48 40 1 0 0 0 0
48 46 2 0 0 0 0
49 34 1 0 0 0 0
45 49 1 1 0 0 0
49 46 1 0 0 0 0
50 41 2 0 0 0 0
51 42 2 0 0 0 0
52 43 1 0 0 0 0
44 53 1 1 0 0 0
54 46 1 0 0 0 0
59 35 1 0 0 0 0
59 41 1 0 0 0 0
60 36 1 0 0 0 0
61 37 1 0 0 0 0
38 62 1 6 0 0 0
62 42 1 0 0 0 0
63 39 1 0 0 0 0
63 45 1 0 0 0 0
65 55 1 0 0 0 0
65 56 2 0 0 0 0
65 60 1 0 0 0 0
65 64 1 0 0 0 0
66 57 1 0 0 0 0
66 58 2 0 0 0 0
66 61 1 0 0 0 0
66 64 1 0 0 0 0
38 67 1 6 0 0 0
39 68 1 6 0 0 0
69 43 1 0 0 0 0
44 70 1 6 0 0 0
45 71 1 6 0 0 0
M END
> <DATABASE_ID>
CDB000854
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)[C@@]([H])(O)C1([H])O)OC(=O)CCCCCCCCCC=CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C46H83N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(51)62-38(35-59-41(50)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h13,15,33-34,38-39,43-45,52-53H,3-12,14,16-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/t38-,39-,43?,44+,45-/m1/s1
> <INCHI_KEY>
SUOOPPGQEZMSRO-COAAYRMNSA-N
> <FORMULA>
C46H83N3O15P2
> <MOLECULAR_WEIGHT>
980.1098
> <EXACT_MASS>
979.529942025
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
108.22354087798728
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,4S,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({[(2R)-3-(hexadecanoyloxy)-2-(octadec-11-enoyloxy)propoxy](hydroxy)phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
6.61
> <JCHEM_LOGP>
10.160613013476112
> <ALOGPS_LOGS>
-5.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.3455136300308417
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.553078641797392
> <JCHEM_PKA_STRONGEST_BASIC>
1.7769640264507989
> <JCHEM_POLAR_SURFACE_AREA>
264.25999999999993
> <JCHEM_REFRACTIVITY>
261.9416000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.84e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,4S,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy([(2R)-3-(hexadecanoyloxy)-2-(octadec-11-enoyloxy)propoxy(hydroxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000854
> <GENERIC_NAME>
CDP-DG(16:0/18:1(11Z))
$$$$