70694093
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6.8909
13.2201
8.4732
11.6378
10.0555
5.0298
16.3902
3.133
14.1302
2.4608
15.8902
6.3031
13.8079
2.4888
17.1151
7.4787
12.6324
7.6999
14.0292
6.0819
12.4111
4.2208
20.5035
9.4677
10.6433
8.5778
11.7424
8.3687
11.5333
9.2465
4.2208
17.6503
3.3548
18.8093
3.7208
15.0812
3.4118
15.8902
4.7208
15.3902
4.2208
16.6993
5.3086
14.8025
3.3548
5.0868
17.8582
18.3935
5.0868
19.3445
4.2208
19.5524
10.8645
3.1085
14.9842
3.3148
16.4427
5.3332
15.6717
3.6684
16.7962
4.7514
5.4795
15.3597
14.6316
3.3852
14.0013
2
15.3533
5.6238
18.2646
2.8179
5.6238
18.9382
19.8053
7.6351
13.9644
8.0762
11.2408
0.2164
-2.6016
-0.4881
-1.8971
-1.1926
2.681
-4.1151
0.9209
-5.3751
2.99
-6.6539
1.0254
-3.4106
4.2688
-7.0224
-0.5926
-1.7925
0.8042
-2.0138
-0.3714
-3.1893
7.2688
-6.3022
-0.3836
-2.0016
-1.4826
-2.8916
0.5064
-0.9025
-1.7804
4.2688
-5.3751
5.7688
-6.6623
1.7299
-5.0661
2.681
-5.6539
1.7299
-4.1151
3.2688
-5.0661
0.9209
-3.306
4.7688
4.7688
-6.3533
-4.706
5.7688
-5.015
6.2688
-5.9932
-0.6048
1.8269
-5.6785
3.2933
-5.9354
1.8269
-3.5626
3.5502
-5.6785
0.6491
0.3249
-3.0342
-2.7101
0.3545
-5.9816
2.5751
-6.9639
4.4588
-4.0996
6.0788
6.0788
-7.2688
-4.6002
1.4208
-1.3972
-1.847
-3.256
8
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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
1680
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
25
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
16
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E27BBE03800000000000000000000000000122400000204000000000000000000000011E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
bis[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy]phosphorylboron
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
bis[[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy]phosphorylboron
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
bis[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy]phosphorylboron
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
bis[[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy]phosphorylboron
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
bis[[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy]phosphorylboron
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H26BN4O25P5/c19-49(32,45-52(37,38)47-50(33,34)41-5-7-11(26)13(28)15(43-7)22-3-1-9(24)20-17(22)30)46-53(39,40)48-51(35,36)42-6-8-12(27)14(29)16(44-8)23-4-2-10(25)21-18(23)31/h1-4,7-8,11-16,26-29H,5-6H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,20,24,30)(H,21,25,31)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
QBOYPIZFLGZBDE-NCOIDOBVSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
863.966726
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H26BN4O25P5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
864.09065
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
[B]P(=O)(OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
[B]P(=O)(OP(=O)(O)OP(=O)(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)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
420
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
863.966726
53
8
8
0
0
0
0
0
1
7