70680596
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14.4623
14.6507
10.7564
17.7711
19.494
20.5096
16.6785
14.0881
15.2365
14.5651
11.5644
13.9803
14.3595
16.4511
7.2746
15.3211
12.0204
12.6985
9.9484
9.038
16.9611
6.97
13.4676
13.9087
15.457
10.1673
15.3927
11.3456
18.5811
18.3575
17.1847
20.4068
19.9023
19.0856
20.6124
21.5043
19.5149
18.0653
14.1845
13.9742
5.6882
19.6654
15.3843
13.9742
18.0669
12.831
12.162
4.1575
5.3139
19.6516
13.3719
11.2959
21.0493
15.0673
12.162
3.6197
2.4608
15.4779
15.6842
12.4787
16.3448
13.3438
12.6883
17.0868
13.683
14.2877
13.6985
15.2382
14.2849
15.0138
13.4467
8.2262
8.2279
7.2774
6.6882
16.0482
9.0342
18.4704
13.7809
18.8023
15.1734
13.028
14.5578
19.4646
14.5264
13.028
5.106
5.1032
4.155
20.0552
14.3219
12.162
18.6575
12.6264
3.4118
11.2959
4.5708
15.4466
15.9054
12.4452
16.924
13.9223
12.0891
17.4762
13.3462
14.7268
13.418
15.7901
14.7225
14.6329
14.4658
12.8282
13.2956
8.1282
8.132
6.6652
6.4077
16.3958
15.603
8.5875
9.38
15.9501
11.4138
12.3894
18.7354
15.5867
15.1778
8.9742
7.3857
5.2948
13.2144
13.3187
10.4185
18.4072
12.0375
10.759
21.4155
21.2995
14.9405
15.6563
4.6997
11.625
12.6989
18.1043
2
2.3318
20.519
21.1784
21.7575
1.7608
-3.0563
4.8441
-4.2961
-4.118
-5.521
-0.727
4.8264
-6.0605
0.7661
4.2549
-3.7983
2.7555
1.8506
5.3099
-2.3143
6.3821
-5.5561
5.4332
7.2037
-4.8824
7.8795
1.658
-2.3859
1.8636
4.0361
-3.7267
5.6521
-3.7097
-5.1061
-3.486
-4.5263
-3.2052
-5.0308
-6.5157
-5.4182
-5.6238
0.3921
6.6058
-7.3184
6.1217
0.2183
7.6786
-8.9279
2.2148
7.8266
-7.1231
5.6243
7.9056
2.9138
9.472
-8.6231
1.8909
9.8262
-10.1231
8.2657
6.9785
0.3578
-0.6207
4.66
0.8563
4.1585
5.6378
0.1859
5.7406
-4.7498
-5.5578
-5.0605
-6.3679
-1.3627
3.1638
5.6173
6.6173
6.9279
6.1199
-4.4741
5.0281
1.2999
7.5143
-0.275
6.7071
-7.6231
-8.1231
1.1919
8.1808
-8.6231
6.9274
5.3179
6.6184
1.9989
9.1597
-9.1231
3.0218
8.8054
7.2875
-7.6231
8.5747
0.977
-1.1999
4.0409
1.0775
3.9353
5.4784
-0.2966
6.2612
-4.3122
-5.0049
-5.3429
-6.807
-0.8735
-1.6528
3.2082
2.5625
5.0051
7.2298
7.026
6.6728
-3.9607
-4.0427
4.5982
4.5135
2.2159
6.2543
-5.0186
-0.8914
6.2449
-8.1231
7.8204
8.3395
4.7283
1.092
-2.5764
3.4692
3.5891
8.9991
-7.3131
2.3912
1.3237
10.4331
9.6326
9.1811
-10.4331
-10.4331
-5.672
7.3934
6.372
-3.1414
-6.7689
-4.8522
8
8
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5
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5
6
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6
6
6
6
5
5
5
6
6
5
8
8
8
8
8
8
8
8
38
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91
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97
10
70
11
14
71
17
38
39
12
18
76
40
77
20
22
41
84
85
86
90
91
92
89
95
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
3060
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
47
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
16
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
26
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FFE03800000000000000000000000000162C58B122C58B160000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[[(2R,3S,4R,5R)-5-adenin-9-yl-3-[[(2R,3S,4R,5R)-5-adenin-9-yl-3-[[(2R,3S,4R,5R)-5-adenin-9-yl-3-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C40H52N20O31P6/c41-29-17-33(49-5-45-29)57(9-53-17)37-22(62)21(61)13(83-37)1-79-93(69,70)87-26-14(84-38(23(26)63)58-10-54-18-30(42)46-6-50-34(18)58)2-80-94(71,72)88-27-15(85-39(24(27)64)59-11-55-19-31(43)47-7-51-35(19)59)3-81-95(73,74)89-28-16(4-82-96(75,76)91-97(77,78)90-92(66,67)68)86-40(25(28)65)60-12-56-20-32(44)48-8-52-36(20)60/h5-16,21-28,37-40,61-65H,1-4H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,41,45,49)(H2,42,46,50)(H2,43,47,51)(H2,44,48,52)(H2,66,67,68)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,37-,38-,39-,40-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
GKWOWVCABUSLER-HKIDEBSPSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1494.153305
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C40H52N20O31P6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1494.798852
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)N5C=NC6=C5N=CN=C6N)COP(=O)(O)OC7C(OC(C7O)N8C=NC9=C8N=CN=C9N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CN=C2N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C5N=CN=C6N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C8N=CN=C9N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
744
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1494.153305
97
16
16
0
0
0
0
0
1
81