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1
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30
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255
1
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14.893
18.0576
16.4753
13.0319
21.2277
11.1351
18.9676
10.4628
20.7277
14.3052
18.6454
15.4808
17.4698
10.4908
21.9525
15.702
18.8666
14.084
17.2486
12.2229
25.3409
16.3708
12.2229
22.4878
11.3569
23.6467
17.6715
17.6715
4.001
11.7229
19.9187
11.4139
20.7277
12.7229
20.2277
12.2229
21.5367
13.3107
19.6399
11.3569
13.0889
22.6957
23.2309
13.0889
24.182
12.2229
24.3899
4.8671
3.135
4.001
18.5375
16.8055
17.6715
18.5375
16.8055
17.6715
5.7331
2.269
3.135
19.4036
15.9395
16.8055
16.8055
15.9395
19.4036
16.8055
15.0734
20.2696
16.8055
15.0734
20.2696
3.135
1.403
6.5991
7.4651
0.5369
2.269
21.1356
14.2074
15.9395
21.1356
14.2074
15.9395
16.5798
11.1105
19.4803
11.3169
21.2801
13.3353
20.5092
11.6705
21.9751
12.7534
13.4816
20.1972
19.469
11.3873
18.8387
10.0021
20.1908
13.6259
23.102
10.8199
13.6259
23.7756
24.6427
15.6372
18.8018
17.8836
18.2821
17.204
16.407
18.9361
18.139
4.2131
4.6116
3.5335
2.7365
5.2656
18.9361
18.139
17.204
16.407
17.8836
18.2821
4.4685
5.3346
6.1316
1.8705
2.6675
2.923
2.5244
19.005
19.8021
15.5409
16.338
16.5934
16.1949
19.005
16.5934
16.1949
15.5409
16.338
19.8021
17.0175
17.4161
6.9976
6.2006
1.8015
1.0044
3.3471
3.7456
20.6681
19.8711
15.472
14.6749
17.0175
17.4161
20.6681
19.8711
15.472
14.6749
7.1551
8.0021
7.7751
0.2269
0
0.8469
1.959
1.7321
2.579
20.8256
21.6725
21.4456
13.8974
13.6705
14.5174
15.6295
15.4025
16.2495
20.8256
21.6725
21.4456
13.8974
13.6705
15.6295
15.4025
16.2495
14.5174
6.0762
4.6672
5.3717
8.5407
3.1537
6.7807
1.8936
8.8498
0.6148
6.8852
3.8582
5.2672
5.4762
10.1285
0.2463
6.664
5.255
5.4884
4.0794
13.1285
0.9666
6.3662
10.1285
1.8936
11.6285
0.6065
18.6655
25.1773
14.3571
7.5897
2.2026
8.5407
1.6148
7.5897
3.1537
9.1285
2.2026
6.7807
3.9627
10.6285
10.6285
0.9155
2.5628
11.6285
2.2537
12.1285
1.2756
14.8571
14.8571
13.3571
25.6773
25.6773
24.1773
19.1655
19.1655
17.6655
14.3571
14.3571
12.8571
25.1773
25.1773
23.6773
17.1655
18.6655
18.6655
16.1655
19.1655
19.1655
22.6773
25.6773
25.6773
11.8571
14.8571
14.8571
14.3571
14.3571
11.3571
25.1773
25.1773
22.1773
18.6655
18.6655
15.6655
4.3772
7.6867
2.641
9.1531
1.3334
7.6867
3.7061
9.41
2.641
6.5089
6.1847
4.2345
4.5587
6.2143
1.2872
8.4349
0.3048
10.3185
3.1692
11.9385
11.9385
0
2.6686
7.2806
5.8716
23.5947
24.285
26.1523
26.1523
26.1523
26.1523
12.7745
13.4648
15.3321
15.3321
15.3321
19.6404
19.6404
19.6404
19.6404
17.0828
17.7731
15.3321
13.8822
13.8822
13.8822
13.8822
13.4397
12.7495
24.7024
24.7024
24.7024
24.7024
24.2599
23.5697
18.1905
17.7481
17.0578
18.1905
18.1905
18.1905
15.5828
16.2731
15.3321
15.3321
15.3321
15.3321
11.2745
11.9648
26.1523
26.1523
26.1523
26.1523
22.0947
22.785
19.6404
19.6404
19.6404
19.6404
13.8202
14.0471
14.8941
14.8941
14.0471
13.8202
11.8941
11.0471
10.8202
24.6404
24.8673
25.7143
25.7143
24.8673
24.6404
22.7143
21.8673
21.6404
18.1285
18.3555
19.2024
19.2024
18.3555
16.2024
15.3555
15.1285
18.1285
8
8
8
8
8
8
8
8
5
6
5
6
6
5
6
5
8
8
8
8
23
23
24
24
25
25
26
26
30
31
32
33
34
35
36
37
41
43
44
45
40
41
42
43
40
46
42
47
6
7
8
9
38
39
23
24
44
45
46
47
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1400
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
22
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
39
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F27FBE03000000000000000000000000000122400000204000000000000000000000011E00100820000814E18006030003C007108840215650808000000002000800000800408310020080000E40000F17229300C0F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
bis[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy]phosphorylboron;N,N-dibutylbutan-1-amine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
bis[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy]phosphorylboron;N,N-dibutyl-1-butanamine
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
bis[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy]phosphorylboron;N,N-dibutylbutan-1-amine
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
bis[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy]phosphorylboron;N,N-dibutylbutan-1-amine
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
bis[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy]phosphorylboron;tributylamine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H24BN4O19P3.3C12H27N/c19-43(32,41-44(33,34)37-5-7-11(26)13(28)15(39-7)22-3-1-9(24)20-17(22)30)42-45(35,36)38-6-8-12(27)14(29)16(40-8)23-4-2-10(25)21-18(23)31;3*1-4-7-10-13(11-8-5-2)12-9-6-3/h1-4,7-8,11-16,26-29H,5-6H2,(H,33,34)(H,35,36)(H,20,24,30)(H,21,25,31);3*4-12H2,1-3H3/t7-,8-,11-,12-,13-,14-,15-,16-;;;/m1.../s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
PTBAUXZEVZCWOK-WEGIYLEASA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1259.677114
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C54H105BN7O19P3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1260.179286
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
[B]P(=O)(OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
[B]P(=O)(OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
337
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1259.677114
84
8
8
0
0
0
0
0
4
7