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5
255
1
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145
16.6414
11.0703
22.5619
24.9895
14.1068
19.9732
25.2609
17.4515
11.5688
23.5619
12.8506
15.8314
17.9001
7.487
21.0634
22.6735
9.5718
7.7915
25.0958
5.7236
17.2278
10.2034
22.5601
16.0551
11.9372
22.5636
24.8833
25.9839
23.9952
12.8445
19.3375
25.7251
5.7274
12.8445
19.0028
26.3797
11.0323
21.1507
27.3013
4.7858
4.3718
10.1663
21.6859
28.7025
11.0323
20.527
28.5215
2.7919
2.6168
12.5688
18.3643
13.158
14.1085
18.5705
13.1552
19.5649
19.2312
24.0604
23.6521
25.0547
24.394
14.9186
20.0634
8.0733
7.4842
6.5336
6.5354
24.2878
9.0733
21.5619
11.8983
20.1996
13.4282
10.5718
18.5993
26.7135
25.5193
11.8983
19.9917
27.1202
4.7817
5.7299
11.0323
20.7349
4.1967
28.1147
10.1663
21.8938
28.2958
3.2018
3.3769
12.2864
17.8818
13.5972
14.6605
18.7917
13.5929
20.1841
18.7118
23.4412
23.4905
25.6533
24.9134
15.2662
14.4733
19.4804
20.17
8.3558
8.0963
6.6296
6.6334
23.6921
24.015
13.2663
18.0907
9.6563
8.9667
20.9789
21.6685
14.0482
11.1548
10.4652
17.9928
22.4809
24.9529
7.3759
5.7873
16.9747
6.2328
9.667
22.0227
9.6293
22.4835
28.6602
10.4954
11.5692
20.9877
19.9373
29.1381
28.1571
3.1228
26.2351
25.3842
2
2.871
1.9136
1.5205
-0.7303
-5.76
0.1492
1.9198
-2.6836
2.5
0.6536
-0.732
2.4114
1.3273
0.3712
4.0678
0.1383
-2.718
2.3891
1.4981
-4.7657
2.174
1.1036
1.022
-1.7303
2.7237
2.019
0.2697
-6.7544
-5.8663
-5.6538
-1.1087
3.5846
-0.9632
4.3496
-2.7182
5.1588
0.5072
-0.9134
3.7704
-1.8786
5.6549
3.1311
-2.4134
5.4176
-0.8606
-3.9134
6.7048
0.862
3.841
5.5642
0.6519
2.0917
1.4599
1.1492
1.1132
-0.1582
1.007
2.5902
-1.5989
-2.5117
-1.7052
-3.1822
1.7356
0.1401
3.2577
2.4497
2.7604
3.7604
-4.1765
3.256
-0.7285
-1.4134
4.0794
-1.9134
2.3874
4.2504
-1.0696
0.0094
-2.4134
5.0575
-0.1561
4.0432
5.3436
-2.9134
5.7266
4.8543
-0.0516
-1.4134
4.4395
-1.7741
4.7532
3.03
0.0999
1.7024
1.8975
0.8668
0.534
-0.5973
1.0383
2.9288
-1.6303
-3.1103
-1.8666
-3.5207
2.249
2.167
-0.071
-0.4707
3.8097
2.3517
2.1478
4.3726
-4.0046
-4.7333
2.8715
-0.2188
3.467
3.8668
-0.9396
-1.3393
-1.9134
2.5984
2.9981
4.1215
-3.3073
0.2616
1.0381
1.5573
0.5377
5.7063
1.3329
-2.0394
-1.1034
4.2479
-2.2757
-4.2234
-4.2234
7.1196
6.8964
0.9268
1.3636
2.4645
-6.4331
-7.1196
5.5015
6.1297
8
8
8
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8
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8
8
8
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8
8
8
8
8
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6
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6
5
5
5
6
6
5
5
6
6
6
5
5
6
8
8
8
8
8
8
8
8
30
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71
87
72
88
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89
82
85
81
91
83
87
84
88
86
89
90
91
9
8
11
62
13
30
63
31
10
16
32
68
69
18
20
33
78
79
80
83
84
86
85
90
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
2700
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
41
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
14
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
24
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FFE03800000000000000000000000000162C58B122C58B160000000005801FE00001E0810082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F0300A0000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-phosphinic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxymethyl-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)-3-oxolanyl]oxy]phosphinic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxyphosphinic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethyl-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl]oxy-phosphinic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,3R,4R,5R)-5-adenin-9-yl-4-[[(2R,3R,4R,5R)-5-adenin-9-yl-4-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-adenin-9-yl-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-phosphinic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C42H54N20O25P4/c43-31-19-35(51-5-47-31)59(9-55-19)39-27(67)23(63)15(81-39)1-77-13-88(68,69)86-29-26(66)18(84-41(29)61-11-57-21-33(45)49-7-53-37(21)61)4-80-91(75,76)87-30-24(64)16(82-42(30)62-12-58-22-34(46)50-8-54-38(22)62)2-78-14-89(70,71)85-28-25(65)17(3-79-90(72,73)74)83-40(28)60-10-56-20-32(44)48-6-52-36(20)60/h5-12,15-18,23-30,39-42,63-67H,1-4,13-14H2,(H,68,69)(H,70,71)(H,75,76)(H2,43,47,51)(H2,44,48,52)(H2,45,49,53)(H2,46,50,54)(H2,72,73,74)/t15-,16-,17-,18-,23-,24-,25-,26-,27-,28-,29-,30-,39-,40-,41-,42-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
KKXICHHBMPCNJN-FOLMKQQLSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
-11.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1362.251944
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C42H54N20O25P4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1362.892208
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COCP(=O)(O)OC4C(C(OC4N5C=NC6=C5N=CN=C6N)COP(=O)(O)OC7C(C(OC7N8C=NC9=C8N=CN=C9N)COCP(=O)(O)OC1C(C(OC1N1C=NC2=C1N=CN=C2N)COP(=O)(O)O)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)COCP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C5N=CN=C6N)COP(=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C8N=CN=C9N)COCP(=O)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=C1N=CN=C2N)COP(=O)(O)O)O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
651
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1362.251944
91
16
16
0
0
0
0
0
1
81