CDP-DG(15:0cycw5/10:0(3-OH))
Mrv1652308101904362D
59 61 0 0 1 0 999 V2000
17.4446 -4.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4834 -4.5705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5222 -4.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4057 -4.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5609 -4.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7333 -5.6805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3202 -5.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4763 -4.2071 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.4763 -5.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8022 -4.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4763 -3.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8727 -4.1776 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.8727 -5.3071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1986 -4.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8727 -3.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1583 -6.7484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.8299 -6.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7364 -5.8701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.0544 -5.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1052 -5.8606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.8350 -7.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1522 -7.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1011 -5.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4113 -3.3821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.4113 -4.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6968 -2.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6968 -4.6196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.9824 -3.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9824 -4.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6969 -2.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.1112 -4.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8465 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8465 -3.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1324 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4182 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7041 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9900 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2759 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5618 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8476 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1335 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4194 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7053 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9912 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2771 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5629 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8488 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0189 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0189 -6.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3048 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5906 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5906 -6.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8765 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1624 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4483 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7342 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0201 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3059 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5918 -5.6799 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
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
41 43 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
45 46 1 0 0 0 0
46 47 1 0 0 0 0
48 6 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 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
M END
> <DATABASE_ID>
M2MDB006794
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCC1CC1CCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CC(O)CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C37H65N3O16P2/c1-3-5-7-9-13-17-28(41)22-33(43)54-29(23-51-32(42)18-14-11-8-10-12-16-27-21-26(27)15-6-4-2)24-52-57(47,48)56-58(49,50)53-25-30-34(44)35(45)36(55-30)40-20-19-31(38)39-37(40)46/h19-20,26-30,34-36,41,44-45H,3-18,21-25H2,1-2H3,(H,47,48)(H,49,50)(H2,38,39,46)/t26?,27?,28?,29-,30-,34+,35?,36-/m1/s1
> <INCHI_KEY>
YEPXGFOHVOORRT-ATQZJFJKSA-N
> <FORMULA>
C37H65N3O16P2
> <MOLECULAR_WEIGHT>
869.88
> <EXACT_MASS>
869.384007021
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
123
> <JCHEM_AVERAGE_POLARIZABILITY>
87.94490685008839
> <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)-3-{[8-(2-butylcyclopropyl)octanoyl]oxy}-2-[(3-hydroxydecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
2.99
> <JCHEM_LOGP>
4.435133016666665
> <ALOGPS_LOGS>
-3.71
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
1.86316736556578
> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.03198994044367964
> <JCHEM_PKA_STRONGEST_BASIC>
3.271625553457885
> <JCHEM_POLAR_SURFACE_AREA>
283.5
> <JCHEM_REFRACTIVITY>
207.61200000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.71e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-3-{[8-(2-butylcyclopropyl)octanoyl]oxy}-2-[(3-hydroxydecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24677
> <GENERIC_NAME>
CDP-DG(15:0cyclo/10:0(3-OH))
$$$$