Mrv1533006041517142D
34 36 0 0 1 0 999 V2000
20.1799 -14.0112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.6994 -12.6372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5024 -13.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9315 -14.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.9841 -12.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4147 -12.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8399 -13.9961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.0996 -14.7792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4171 -15.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9841 -11.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2727 -12.6259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4147 -11.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0607 -13.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6291 -15.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6994 -10.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2399 -13.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6994 -10.1678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4231 -13.7552 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.6024 -13.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4231 -14.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4231 -12.9383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7818 -13.7552 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.9612 -13.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7743 -14.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7818 -12.9383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2535 -14.1656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2535 -14.9937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5382 -13.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5382 -15.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9649 -15.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8268 -14.1656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8268 -14.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1190 -13.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1153 -15.4003 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 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 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
31 33 1 1 0 0 0
32 34 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
M END
> <DATABASE_ID>
MMDBc0054383
> <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(N)=NC2=O)[C@H](O)CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,8-,9-,11-,12-,13-,14-/m1/s1
> <INCHI_KEY>
DATWFRMXXZBEPM-SNAICPSHSA-N
> <FORMULA>
C15H23N3O14P2
> <MOLECULAR_WEIGHT>
531.304
> <EXACT_MASS>
531.065526429
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
57
> <JCHEM_AVERAGE_POLARIZABILITY>
44.035747749085274
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3R,6R)-3-hydroxy-6-methyl-5-oxooxan-2-yl]oxy})phosphinic acid
> <ALOGPS_LOGP>
-1.48
> <JCHEM_LOGP>
-3.113971589113719
> <ALOGPS_LOGS>
-1.45
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
1.7406214088384129
> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.03385362952280602
> <JCHEM_PKA_STRONGEST_BASIC>
3.1768580728997025
> <JCHEM_POLAR_SURFACE_AREA>
257.19999999999993
> <JCHEM_REFRACTIVITY>
104.7864
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.88e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3R,6R)-3-hydroxy-6-methyl-5-oxooxan-2-yl]oxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$