Mrv1652303262014182D
62 64 0 0 1 0 999 V2000
18.5660 -10.0552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7375 -10.8621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.1181 -9.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7056 -8.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4912 -11.1977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.4050 -12.0182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8986 -8.8991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8123 -9.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1855 -11.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5980 -12.1897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.1181 -8.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9431 -9.4421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0181 -12.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9431 -8.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.2624 -12.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3556 -8.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4420 -13.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2057 -10.7852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7056 -7.2987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8466 -13.3773 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.0396 -13.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6535 -13.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6750 -14.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1064 -13.7834 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.7709 -14.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8601 -14.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3528 -13.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9504 -14.6233 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.1299 -14.7095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0366 -15.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8642 -13.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7823 -11.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6028 -11.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0877 -12.4709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9082 -12.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3931 -13.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2137 -12.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6985 -13.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5190 -13.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0040 -14.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8244 -14.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6449 -14.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7382 -13.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9107 -14.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6684 -14.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8546 -12.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2438 -11.6310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2974 -11.2222 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.4769 -11.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9920 -10.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1413 -12.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3276 -9.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8426 -9.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1782 -8.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6933 -7.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0289 -7.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5439 -6.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8795 -5.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3946 -4.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7302 -4.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2453 -3.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5809 -2.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
3 1 1 0 0 0 0
8 1 1 0 0 0 0
5 2 1 0 0 0 0
9 2 1 0 0 0 0
4 3 2 0 0 0 0
12 3 1 0 0 0 0
11 4 1 0 0 0 0
7 4 1 0 0 0 0
6 5 1 0 0 0 0
5 18 1 6 0 0 0
6 13 1 6 0 0 0
10 6 1 0 0 0 0
8 7 2 0 0 0 0
10 9 1 0 0 0 0
10 15 1 1 0 0 0
19 11 1 0 0 0 0
14 11 2 0 0 0 0
16 12 2 0 0 0 0
20 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
24 17 1 0 0 0 0
21 20 1 0 0 0 0
22 20 2 0 0 0 0
23 20 1 0 0 0 0
25 24 1 0 0 0 0
26 24 2 0 0 0 0
27 24 1 0 0 0 0
28 25 1 0 0 0 0
29 28 1 0 0 0 0
30 28 2 0 0 0 0
31 28 1 0 0 0 0
42 29 1 0 0 0 0
33 32 1 0 0 0 0
48 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 1 0 0 0 0
36 35 1 0 0 0 0
47 35 2 0 0 0 0
37 36 1 0 0 0 0
38 37 1 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
46 39 2 0 0 0 0
41 40 1 0 0 0 0
45 40 1 0 0 0 0
42 41 1 0 0 0 0
43 41 1 0 0 0 0
44 41 1 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
51 49 2 0 0 0 0
52 50 1 0 0 0 0
53 52 1 0 0 0 0
54 53 1 0 0 0 0
55 54 1 0 0 0 0
56 55 1 0 0 0 0
57 56 1 0 0 0 0
58 57 1 0 0 0 0
59 58 1 0 0 0 0
60 59 1 0 0 0 0
61 60 1 0 0 0 0
62 61 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0013109
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C34H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h21-23,27-29,33,44-45H,4-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t23-,27-,28-,29?,33-/m1/s1
> <INCHI_KEY>
TZKUYUHMJHEXOQ-XILBVEEWSA-N
> <FORMULA>
C34H60N7O17P3S
> <MOLECULAR_WEIGHT>
963.863
> <EXACT_MASS>
963.297923755
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
122
> <JCHEM_AVERAGE_POLARIZABILITY>
93.93398852253654
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tridecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
1.59
> <JCHEM_LOGP>
-0.7353966161479604
> <ALOGPS_LOGS>
-2.60
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.9001207347761846
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228
> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904
> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999
> <JCHEM_REFRACTIVITY>
222.84490000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.43e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tridecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$