57396131
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45
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1
27
6
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46
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1
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7
33
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255
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6.8909
10.0555
8.4732
5.0298
13.2256
3.133
2.4608
10.9655
12.7256
6.3031
10.6433
7.4787
2.4888
9.4677
13.9505
7.6999
6.0819
9.2465
4.2208
17.3389
8.5778
8.3687
4.2208
14.4857
3.3548
15.6447
3.7208
3.4118
11.9166
4.7208
12.7256
12.2256
4.2208
13.5346
5.3086
11.6378
3.3548
5.0868
14.6936
15.2288
5.0868
16.1799
4.2208
16.3878
10.8645
3.1085
3.3148
11.4782
5.3332
13.278
12.5071
3.6684
13.973
4.7514
5.4795
12.1951
11.4669
3.3852
2
10.8366
12.1887
5.6238
15.0999
2.8179
5.6238
15.7736
16.6406
7.6351
8.0762
-0.4881
-1.8971
-1.1926
1.9765
-3.4106
0.2164
2.2855
-4.6706
-5.9494
0.3209
-2.7061
-1.2971
3.5643
-1.088
-6.3179
0.0997
-1.0759
-2.4848
6.5643
-5.5977
-2.1871
-0.1981
3.5643
-4.6706
5.0643
-5.9578
1.0254
1.9765
-4.3616
1.0254
-4.9494
-3.4106
2.5643
-4.3616
0.2164
-2.6016
4.0643
4.0643
-5.6488
-4.0015
5.0643
-4.3105
5.5643
-5.2887
-1.3093
1.1224
2.5888
-3.9232
1.1224
-5.2309
-2.8582
2.8457
-3.9232
-0.0554
-0.3796
-2.3298
-2.0056
-0.35
1.8706
-5.2771
-6.2594
3.7543
-3.3951
5.3743
5.3743
-6.5643
-3.8957
0.7163
-2.5515
3
8
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2
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-1
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1430
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
20
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
8
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E27BBE03000000000000000000000000000122400000204000000000000000000000011E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-phosphoryl]boron(1-)
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphoryl]boron(1-)
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphoryl]boron(1-)
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[[[(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-phosphoryl]boron(1-)
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-phosphoryl]boron(1-)
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C18H24BN4O19P3/c19-43(32,37-5-7-11(26)13(28)15(39-7)22-3-1-9(24)20-17(22)30)41-45(35,36)42-44(33,34)38-6-8-12(27)14(29)16(40-8)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,20,24,30)(H,21,25,31)/q-1/t7-,8-,11-,12-,13-,14-,15-,16-,43?/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
QSAMLCNBBBFWIC-YBIYRXCYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
704.034065
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C18H24BN4O19P3-
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
704.130846
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
[B-]P(=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
1.7.6
OEChem
openeye.com
2012.05.21
[B-]P(=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
3.402
Cactvs
xemistry.com
2012.05.21
327
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
704.034065
45
9
8
1
0
0
0
0
1
9