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-1
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-1
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-1
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4
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54
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41
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37
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218
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235
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1
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12
16
19
101
3
1
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7
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102
1
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8
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103
1
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9
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2
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2
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109
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255
1
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215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
4.8909
9.6378
6.4732
8.0555
3.0298
12.8838
1.133
12.3079
0.4608
14.436
4.3031
10.6324
0.4888
13.7973
5.4787
8.6433
5.6999
4.0819
9.5333
2.2208
17.2614
7.4677
6.5778
6.3687
8.8646
7.2465
7.8062
21.6135
21.6135
21.6135
2.2208
14.6634
1.3548
15.5294
1.7208
12.7147
1.4118
13.6928
2.7208
12.2147
2.2208
13.7973
3.3086
11.2201
22.4795
20.7475
22.4795
20.7475
21.1135
21.1135
22.4795
20.7475
21.1135
8.6722
6.9402
7.3062
21.6135
20.7475
23.3456
20.7475
23.3455
21.6135
23.3456
20.7475
21.6135
9.5383
6.9402
7.8062
1.3548
3.0868
14.6634
15.5294
21.1135
19.8814
24.2116
19.8814
24.2116
21.1135
24.2116
19.8814
21.1135
10.4043
6.0742
7.3062
3.0868
16.3954
21.6135
19.8814
25.0776
19.8814
25.0776
21.6135
25.0776
19.8814
21.6135
11.2703
6.0742
7.8062
2.2208
16.3954
9.7424
1.1085
12.0955
0.9734
13.5323
3.3332
11.9925
1.6684
13.7649
8.1162
21.9235
21.9235
21.9235
2.7514
3.4795
10.6629
11.391
20.5354
20.1369
22.8781
22.081
20.6385
20.6385
22.8781
22.081
20.5354
20.1369
22.8781
22.081
20.6386
20.6386
9.0708
8.2737
6.7282
6.3296
6.8313
6.8313
20.5354
20.1369
20.6385
20.6385
20.9595
21.3581
22.947
23.7441
22.0884
22.0884
22.947
23.7441
20.9595
21.3581
22.0884
22.0884
22.947
23.7441
20.9595
21.3581
22.0884
22.0884
8.2812
9.1398
9.9368
7.1523
7.5508
8.2812
1.3852
12.6724
0
14.3071
3.6238
15.5294
6.8313
6.8313
5.8621
20.6385
20.6385
19.6694
19.2709
24.6101
23.813
19.6694
19.2709
24.6101
23.813
20.6385
20.6385
24.6101
23.813
19.6694
19.2709
20.6386
20.6386
10.8028
10.0058
5.4636
0.8179
3.6238
15.5294
16.9324
22.1504
24.7676
25.6145
22.1504
21.9235
21.0766
24.7676
25.6145
25.3876
19.2614
19.8814
20.5014
24.7676
25.6145
25.3876
19.2614
19.8814
20.5014
21.9235
21.0766
5.4542
6.0742
6.6942
8.3432
8.1162
7.2693
10.9603
11.8073
11.5803
22.1504
21.9235
21.0766
19.2614
19.8814
20.5014
25.3876
7.9298
5.8163
7.2253
6.5208
10.3943
4.4732
8.6343
6.9959
10.7034
6.5436
8.7388
5.9208
11.9821
2.88
7.1208
5.7118
8.5176
7.342
6.8108
14.9821
2.88
7.3298
6.2308
8.2198
7.1086
5.933
20.6021
3.62
13.241
22.8621
11.9821
4.38
13.4821
2.88
9.4433
6.0824
10.3943
5.8745
9.4433
5.2164
10.9821
4.88
8.6343
5.1118
23.3621
22.3621
13.741
12.741
14.1071
23.7281
4.12
3.12
4.486
21.1021
20.1021
21.4682
14.9731
11.741
13.241
21.3621
22.8621
24.5941
3.62
2.12
5.352
20.6021
19.1021
22.3342
12.4821
12.4821
3.38
4.88
15.8391
11.241
13.741
20.8621
23.3621
25.4602
4.12
1.62
6.2181
21.1021
18.6021
23.2002
13.4821
4.38
16.7051
10.241
13.241
19.8621
22.8621
26.3262
3.62
0.62
7.0841
20.6021
17.6021
24.0662
13.9821
3.38
4.8218
9.5403
6.1148
9.9559
6.4733
9.5403
4.6375
11.2636
4.2608
20.0652
3.0831
22.3251
12.7041
8.3625
8.0383
4.84
4.5158
3.7026
3.0123
4.595
4.595
24.1266
23.3296
23.837
23.837
22.9447
22.2544
14.216
14.216
4.8846
4.0875
21.5771
21.5771
20.6847
19.9945
21.8667
21.0696
13.3236
12.6334
14.5056
13.7085
20.7795
21.4697
22.3871
22.3871
24.1956
24.9927
12.7661
12.7661
11.1584
11.8487
14.5746
15.3716
3.145
3.145
1.5374
2.2277
4.9535
5.7506
21.9356
20.1272
20.1272
18.5195
19.2098
22.7327
8.0679
7.4975
10.2885
7.15
12.1721
5.5
23.5987
22.8017
19.1847
16.2376
15.4406
11.8236
11.1334
14.216
14.216
21.4447
20.7544
23.837
23.837
25.8587
25.0616
4.595
4.595
2.2026
1.5123
6.6166
5.8195
21.5771
21.5771
18.4945
13.7921
13.7921
2.26
4.6899
16.3951
3.0831
3.31
26.0162
26.8631
26.6362
22.3251
22.5521
23.399
19.8621
19.2421
19.8621
12.7041
12.931
13.778
10.241
9.621
10.241
17.2421
17.0151
17.6021
16.9821
17.6021
23.7562
24.6032
24.3762
20.0652
20.2921
21.1391
6.7741
7.621
7.3941
0.62
0
0.62
4.1569
3
8
8
8
8
8
8
8
8
5
5
5
5
6
6
6
6
8
8
8
8
2
31
31
32
32
33
33
34
34
35
36
37
38
39
40
41
42
70
72
85
86
101
69
70
71
72
69
99
71
100
7
8
9
10
43
44
31
32
85
86
99
100
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1660
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
23
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
10
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
50
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F27FFE03800000000000000000000000000122400000204000000000000000000000011E00100820000814E18006030003C007108840215650808000000002000800800800408310020080000E40000F17229300C0F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxy-phosphoryl]boron(1-);tributylammonium
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-[[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxyphosphoryl]boron(1-);tributylammonium
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxyphosphoryl]boron(1-);tributylazanium
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxy-phosphoryl]boron(1-);tributylazanium
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxy-phosphoryl]boron(1-);tributylammonium
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H25BN4O22P4.4C12H27N/c19-46(32,39-5-7-11(26)13(28)15(41-7)22-3-1-9(24)20-17(22)30)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(27)14(29)16(42-8)23-4-2-10(25)21-18(23)31;4*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,37,38)(H,20,24,30)(H,21,25,31);4*4-12H2,1-3H3/q-1;;;;/p+1/t7-,8-,11-,12-,13-,14-,15-,16-,46?;;;;/m1..../s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MHYPPYLEFXYSBD-DTBXOUEHSA-O
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1525.86562
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C66H134BN8O22P4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1526.516608
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
[B-]P(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
[B-]P(=O)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
400
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1525.86562
101
9
8
1
0
0
0
0
5
9