Mrv1533007211515392D
41 43 0 0 1 0 999 V2000
14.9206 -10.6958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5624 -9.3593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2485 -10.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6790 -11.4622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8564 -8.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2873 -8.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5916 -10.6807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8560 -11.4622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1622 -12.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8564 -8.1058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1429 -9.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2873 -8.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8101 -10.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3765 -12.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5662 -7.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6365 -9.6273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5662 -6.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8135 -9.6273 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.9904 -9.6273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8135 -8.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8096 -10.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1711 -9.6273 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.3482 -9.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1711 -8.8043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1711 -10.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5402 -10.0690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5402 -10.8996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8190 -9.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8190 -11.3186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5520 -11.4357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1092 -10.0690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1092 -10.8996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8190 -12.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2229 -11.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3996 -9.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3957 -11.3036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2342 -12.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9328 -11.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6500 -10.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9053 -11.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6574 -10.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 6 0 0 0
5 10 1 0 0 0 0
5 11 2 0 0 0 0
6 12 2 0 0 0 0
7 13 1 1 0 0 0
8 14 1 6 0 0 0
10 15 1 0 0 0 0
13 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
26 23 1 6 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 6 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 1 0 0 0
30 34 1 0 0 0 0
31 35 1 1 0 0 0
32 36 1 6 0 0 0
34 37 1 0 0 0 0
34 38 2 0 0 0 0
7 8 1 0 0 0 0
12 15 1 0 0 0 0
31 32 1 0 0 0 0
36 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0054692
> <DATABASE_NAME>
MIME
> <SMILES>
C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/t7-,10-,12-,13-,14-,15+,16-,17-,18-/m1/s1
> <INCHI_KEY>
KCAODEOZHCZEBC-TUHJILAWSA-N
> <FORMULA>
C19H30N4O16P2
> <MOLECULAR_WEIGHT>
632.409
> <EXACT_MASS>
632.113204898
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
71
> <JCHEM_AVERAGE_POLARIZABILITY>
54.07341135803404
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,4S,5S,6R)-3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl]oxy}[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
> <ALOGPS_LOGP>
-0.97
> <JCHEM_LOGP>
-4.525768499333333
> <ALOGPS_LOGS>
-1.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1791778124290517
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7372299765194001
> <JCHEM_PKA_STRONGEST_BASIC>
-3.355795745299501
> <JCHEM_POLAR_SURFACE_AREA>
289.04999999999995
> <JCHEM_REFRACTIVITY>
127.11469999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.47e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S,6R)-3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl]oxy({[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$