Mrv0541 02231220402D
66 68 0 0 1 0 999 V2000
19.4960 -4.5341 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2190 -4.2028 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.7933 -5.2255 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.2147 -5.0788 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.7022 -6.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6659 -4.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6083 -6.2651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1250 -5.7093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6068 -3.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7721 -3.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4615 -4.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8311 -4.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2771 -5.8939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9678 -5.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3096 -4.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2271 -6.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5515 -4.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8778 -5.8318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7257 -4.3011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3340 -5.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5685 -4.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6609 -7.7191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6609 -9.0468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1657 -7.5579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4513 -8.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1657 -10.0330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5637 -5.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.4063 -5.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9194 -5.5999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4333 -6.2665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7037 -5.8563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9171 -6.9349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3719 -5.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8802 -7.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1423 -8.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8802 -8.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1657 -9.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3891 -5.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6360 -4.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4513 -7.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1422 -5.6055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.9346 -4.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6029 -3.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1815 -3.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7260 -4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0522 -6.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3560 -4.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5132 -4.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0242 -3.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7601 -4.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7773 -3.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0919 -4.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8104 -5.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4455 -3.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3387 -4.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1987 -3.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6704 -4.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8670 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9174 -4.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2318 -4.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9849 -5.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6200 -3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2490 -4.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6533 -4.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8277 -5.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0746 -4.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 63 1 0 0 0 0
1 65 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 12 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 15 2 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
4 18 2 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
29 6 1 6 0 0 0
30 7 1 6 0 0 0
8 33 1 0 0 0 0
14 39 1 0 0 0 0
41 16 1 6 0 0 0
19 53 2 0 0 0 0
20 63 2 0 0 0 0
21 64 2 0 0 0 0
32 22 1 1 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 35 2 0 0 0 0
23 36 1 0 0 0 0
24 34 2 0 0 0 0
24 40 1 0 0 0 0
25 37 1 0 0 0 0
25 40 2 0 0 0 0
26 37 1 0 0 0 0
27 53 1 0 0 0 0
27 60 1 0 0 0 0
28 64 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 1 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
38 39 1 0 0 0 0
38 41 1 0 0 0 0
38 45 1 0 0 0 0
38 46 1 0 0 0 0
41 53 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
43 47 1 0 0 0 0
44 48 1 0 0 0 0
47 49 1 0 0 0 0
48 50 1 0 0 0 0
49 51 1 0 0 0 0
50 52 1 0 0 0 0
51 54 1 0 0 0 0
52 55 1 0 0 0 0
54 56 1 0 0 0 0
55 57 1 0 0 0 0
56 58 1 0 0 0 0
57 59 1 0 0 0 0
58 62 1 0 0 0 0
59 63 1 0 0 0 0
60 61 1 0 0 0 0
61 64 1 0 0 0 0
65 66 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0006497
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](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=C(N)N=CN=C12
> <INCHI_IDENTIFIER>
InChI=1S/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h25-27,31-33,37,48-49H,4-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t27-,31-,32-,33+,37-/m1/s1
> <INCHI_KEY>
DRABUZIHHACUPI-DUPKZGIXSA-N
> <FORMULA>
C38H68N7O17P3S
> <MOLECULAR_WEIGHT>
1019.97
> <EXACT_MASS>
1019.360524011
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
102.53728556967704
> <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)-2-({[({[(3R)-3-[(2-{[2-(heptadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
2.61
> <JCHEM_LOGP>
-0.05071371296635225
> <ALOGPS_LOGS>
-2.92
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8334045176178515
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065
> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826
> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999998
> <JCHEM_REFRACTIVITY>
241.24890000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.23e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-[(2-{[2-(heptadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$