Mrv0541 02231219282D
52 54 0 0 1 0 999 V2000
31.8184 -15.7453 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18.5411 -15.4140 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.1155 -16.4367 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.5368 -16.2899 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.0243 -17.8925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9880 -16.0260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9305 -17.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4471 -16.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0942 -14.8018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9289 -14.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7838 -15.9530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2900 -16.6267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1533 -15.9671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5992 -17.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5493 -17.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6317 -15.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8737 -15.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.0479 -15.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2000 -17.0430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8908 -15.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.6563 -16.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9830 -18.9303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.9830 -20.2581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4878 -18.7691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7733 -20.0067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4878 -21.2442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.8859 -16.6698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.7287 -16.3759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.2415 -16.8111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.7555 -17.4777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.0257 -17.0675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.2392 -18.1461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.6941 -16.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2024 -19.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4645 -19.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2024 -20.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7113 -16.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4645 -16.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9583 -16.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4878 -20.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0483 -15.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3745 -17.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1328 -16.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7733 -19.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5542 -16.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3073 -16.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9756 -16.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3969 -15.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1501 -16.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5715 -16.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2398 -15.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9929 -15.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 49 1 0 0 0 0
1 50 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 13 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
3 16 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
4 19 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
12 39 1 0 0 0 0
15 38 1 0 0 0 0
18 43 2 0 0 0 0
20 47 2 0 0 0 0
21 50 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 44 1 0 0 0 0
25 40 1 0 0 0 0
25 44 2 0 0 0 0
26 40 1 0 0 0 0
27 43 1 0 0 0 0
27 45 1 0 0 0 0
28 47 1 0 0 0 0
28 48 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 40 2 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 41 1 0 0 0 0
37 42 1 0 0 0 0
38 43 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0029693
> <DATABASE_NAME>
MIME
> <SMILES>
CC(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)C(O)C(=O)NCCC(=O)NCCSC(=O)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19?,23-/m1/s1
> <INCHI_KEY>
POODSGUMUCVRTR-UXYNFSPESA-N
> <FORMULA>
C24H38N7O17P3S
> <MOLECULAR_WEIGHT>
821.582
> <EXACT_MASS>
821.125773051
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
71.40445649166966
> <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-(prop-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-0.49
> <JCHEM_LOGP>
-5.9855845296330195
> <ALOGPS_LOGS>
-2.29
> <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>
363.6299999999999
> <JCHEM_REFRACTIVITY>
176.85570000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.22e+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-(prop-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$