Mrv0541 10101207452D
64 65 0 0 1 0 999 V2000
1.6249 -7.9185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 -8.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 -7.3373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7508 -7.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2357 -6.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0863 -8.1772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6014 -8.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7809 -8.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9068 -8.2634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4588 -7.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2125 -7.9859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9270 -7.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9270 -6.7484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6414 -6.3359 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.3559 -5.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2289 -5.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0539 -7.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8789 -7.0504 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.8789 -7.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7039 -7.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8789 -6.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5934 -5.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5934 -4.9879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8789 -4.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1645 -4.9879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4500 -4.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4500 -3.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7355 -4.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0211 -4.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3066 -4.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5921 -4.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8777 -4.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1632 -4.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4487 -4.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 -4.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0198 -4.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3053 -4.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4092 -4.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1236 -4.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8381 -4.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5526 -4.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2671 -4.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3079 -4.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0224 -4.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0224 -5.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7368 -4.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4513 -4.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1658 -4.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8802 -4.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5947 -4.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3092 -4.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0237 -4.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7381 -4.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4526 -4.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1671 -4.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8815 -4.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5960 -4.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3105 -4.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0250 -4.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7394 -4.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1263 -8.8064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7394 -9.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3193 -8.9779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9837 -9.7316 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 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
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 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
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>
M2MDB001598
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C44H81N3O15P2/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/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/t36-,37-,41-,42-,43-/m1/s1
> <INCHI_KEY>
ITYHVANGBZMQML-BQUKFSKHSA-N
> <FORMULA>
C44H81N3O15P2
> <MOLECULAR_WEIGHT>
954.0726
> <EXACT_MASS>
953.514291961
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
104.25006429526118
> <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(hexadecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
5.98
> <JCHEM_LOGP>
9.28237884091227
> <ALOGPS_LOGS>
-5.21
> <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>
240.21050000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.83e-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(hexadecanoyloxy)propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21189
> <GENERIC_NAME>
CDP-1,2-dihexadecanoylglycerol
$$$$