70680595
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5.978
7.6536
3.08
11.0047
12.587
13.9883
8.8574
9.1436
6.2523
6.3847
7.2468
8.0603
7.8405
4.031
5.5713
6.5745
3.8036
10.4169
6.8915
6.74
5.0644
8.5671
10.694
2.1289
3.389
6.6026
7.4853
2.7709
11.5925
11.8137
10.1957
12.426
8.3346
6.4148
13.5815
12.6915
12.4825
14.395
14.9018
13.0747
9.828
8.3346
5.7911
11.56
7.4686
6.9501
7.3793
7.8793
8.0484
8.9619
7.8346
7.5256
8.8346
4.7742
5.7523
8.3346
4.6696
5.5832
7.4725
6.159
9.4224
10.694
9.828
7.4686
9.2006
6.7422
5.048
10.694
9.2006
5.2559
11.56
8.3346
6.2069
7.0416
8.2694
7.4495
8.9295
8.1161
7.0872
9.447
4.9346
6.3715
7.7822
4.7021
5.1014
7.0418
6.9585
6.673
6.5897
8.8652
9.5933
8.3012
6.1138
3.8036
9.291
9.7376
4.4583
12.0969
10.694
6.9564
6.2384
6.9317
9.7376
7.5397
4.7951
2
3.9954
11.7489
13.2579
14.9666
15.0116
-1.8119
2.7083
-4.2958
2.9174
2.2129
3.231
-0.1357
5.382
-5.314
-0.8983
3.6219
1.7948
-2.5151
-3.9868
-2.7254
5.691
-6.1504
3.7264
-2.2186
2.3016
-1.4051
3.1151
-0.1302
-4.6048
-5.2468
6.9697
-6.6752
-3.3447
2.1084
3.5052
2.3296
-3.1302
9.9697
-9.9697
2.3174
1.2184
3.2074
4.1445
2.8242
3.6377
-1.6302
6.9697
-7.0353
-1.6302
8.4697
-8.3225
-0.7938
0.0722
-1.5369
-1.1302
4.4309
5.382
4.4309
-4.6559
-4.448
5.9697
-5.6504
-6.0572
0.9858
-3.5344
3.6219
-1.1302
-2.6302
7.4697
7.4697
-7.3443
-7.7044
-3.1302
8.4697
-8.6826
-2.6302
8.9697
-8.9916
-0.2738
0.5541
-1.6974
-1.7494
3.8785
4.9436
4.5279
-4.057
-4.4155
6.2512
-6.2696
-6.4473
1.4318
0.6391
-3.8811
-3.0884
3.3501
3.0259
-2.93
5.2761
-6.7704
-2.9402
7.1597
-7.5128
-1.3202
-3.7502
-2.8352
2.666
8.7797
8.7797
-8.514
-9.0974
-5.2112
-5.3757
4.1218
0.9662
2.2076
4.2093
8
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10
59
13
41
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16
61
14
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42
17
43
68
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
2610
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
34
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
22
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BBE03800000000000000000000000000122448000204080000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-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] phosphono hydrogen phosphate
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-[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-3-phosphonooxy-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-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-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-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,4R,5R)-5-[2,4-bis(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] phosphono hydrogen phosphate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-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] phosphono hydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C27H38N6O34P6/c34-13-1-4-31(25(40)28-13)22-16(37)19(63-68(43,44)45)10(60-22)7-57-70(49,50)64-20-11(61-23(17(20)38)32-5-2-14(35)29-26(32)41)8-58-71(51,52)65-21-12(9-59-72(53,54)67-73(55,56)66-69(46,47)48)62-24(18(21)39)33-6-3-15(36)30-27(33)42/h1-6,10-12,16-24,37-39H,7-9H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,28,34,40)(H,29,35,41)(H,30,36,42)(H2,43,44,45)(H2,46,47,48)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
VPSXUNFYKJNLCS-GDDMVZOWSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1175.985462
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C27H38N6O34P6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1176.452992
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=O)NC4=O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)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)NC1=O)[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(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)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
575
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1175.985462
73
12
12
0
0
0
0
0
1
27