70680594
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11.0336
13.9317
9.358
15.6767
6.0069
4.4246
3.0233
8.1542
10.7593
10.6269
7.868
12.9806
16.0131
9.7648
11.4404
9.1711
13.208
8.9513
15.1767
13.6226
10.4371
17.3403
6.5947
11.9472
14.8827
10.2716
10.1201
14.2407
8.4445
8.0497
12.9147
14.8106
16.5427
6.945
16.1767
17.0881
5.4191
5.1979
6.8159
3.4301
4.3201
4.5291
2.6166
2.1098
3.9369
7.1837
11.2205
8.677
17.7926
6.3176
11.7558
7.811
18.8107
4.5856
10.5968
8.677
20.5333
9.6324
12.2375
9.1324
11.2593
8.9632
12.342
8.0497
11.4284
9.177
9.486
8.177
15.6767
15.2699
16.6712
8.677
16.8791
10.8526
9.5391
14.2918
7.5892
6.3176
10.2695
7.1837
11.9637
9.543
7.811
18.6016
17.8972
5.4516
10.0616
9.543
5.4516
10.8047
19.5152
8.677
19.6197
9.97
12.8163
8.7422
10.6402
9.5621
12.862
7.5297
11.9103
8.8955
9.583
7.5646
15.0575
15.1094
17.27
8.1246
16.9115
10.4219
10.3386
10.0531
9.9698
13.766
14.524
7.4183
8.1465
9.7608
13.208
10.8978
17.9468
6.3176
9.8087
10.08
18.5368
12.4488
4.9147
9.4719
15.0116
10.7732
10.08
20.0168
17.0796
14.8106
4.0486
4.5856
10.0071
11.0575
5.2627
9.2139
8.1401
20.5981
21.0349
3.7537
2.045
2
-1.7594
-4.2434
2.7608
-3.084
2.9698
2.2653
3.2834
-0.0833
-5.2616
-0.8459
5.4344
-3.9343
-6.3988
3.6743
-2.673
-2.4627
-6.098
1.8472
-3.9501
-5.1944
5.7434
-4.1775
3.7788
-1.3527
-4.5524
2.354
-2.1662
-3.2923
3.1675
-3.0778
-7.343
-2.584
-3.584
7.0222
-2.218
-7.8878
2.1608
3.5576
2.382
2.3699
1.2708
3.2599
4.197
2.8767
3.6902
-1.5778
-6.9829
7.0222
-6.3055
-3.0778
-8.6302
8.5222
-7.7068
-3.0778
-9.9173
10.0222
-7.5257
-0.7414
-4.6035
0.1247
-4.3956
-1.4845
-5.598
-1.0778
-6.0047
4.4833
5.4344
4.4833
-4.8161
-5.7296
-4.9206
6.0222
-5.8988
-3.482
1.0382
-5.9376
3.6743
-1.0778
-7.2919
-2.5778
-7.652
7.5222
7.5222
-5.7177
-7.3
-1.5778
-8.27
8.5222
-2.5778
-8.9392
-6.1245
9.0222
-7.119
-0.2214
-4.8257
0.6065
-4.3631
-1.645
-5.2603
-0.7401
-6.3949
3.9309
6.0468
4.5803
-4.8485
-6.3285
-5.0811
6.3036
-6.5179
-3.036
-3.8287
0.6915
1.4842
-6.2661
-6.5124
3.0783
3.4025
-2.6543
-6.718
5.3285
-4.3064
-0.4578
-6.877
7.2122
-5.1011
-1.7171
-1.2678
-8.4616
-5.1588
2.7185
8.8322
-5.76
-3.274
-1.964
-2.7678
-3.6978
-10.1089
-10.3322
4.1742
10.3322
10.3322
-8.1423
-7.1613
1.0186
2.2601
4.2618
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
5
5
6
6
5
5
6
6
6
6
5
5
6
5
5
6
8
8
8
8
8
8
8
8
46
46
47
47
48
48
49
49
50
50
51
51
52
52
53
53
58
59
60
61
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73
78
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82
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86
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91
78
80
79
81
82
83
84
85
80
89
81
90
83
92
85
93
10
12
75
74
16
17
46
47
14
21
77
19
76
22
48
49
86
87
88
91
89
90
92
93
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
3550
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
38
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
17
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
28
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FFE03800000000000000000000000000122448900204081000000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-3-phosphonooxy-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-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-3-phosphonooxy-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-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-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-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-oxidanyl-3-phosphonooxy-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-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-3-phosphonooxy-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/C36H53N12O38P7/c37-17-1-5-45(33(53)41-17)29-21(49)25(81-87(57,58)59)13(77-29)9-73-89(63,64)82-26-14(78-30(22(26)50)46-6-2-18(38)42-34(46)54)10-74-90(65,66)83-27-15(79-31(23(27)51)47-7-3-19(39)43-35(47)55)11-75-91(67,68)84-28-16(12-76-92(69,70)86-93(71,72)85-88(60,61)62)80-32(24(28)52)48-8-4-20(40)44-36(48)56/h1-8,13-16,21-32,49-52H,9-12H2,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,37,41,53)(H2,38,42,54)(H2,39,43,55)(H2,40,44,56)(H2,57,58,59)(H2,60,61,62)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
UHDHGEKSNKHQLP-ROOKQUTLSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1478.074702
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C36H53N12O38P7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1478.679954
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=NC4=O)N)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=NC6=O)N)COP(=O)(O)OC7C(OC(C7O)N8C=CC(=NC8=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=CC(=NC8=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
747
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1478.074702
93
16
16
0
0
0
0
0
1
81