57401347
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12
16
19
49
3
1
31
7
32
35
50
1
1
32
8
37
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1
33
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34
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255
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6.8909
11.6378
8.4732
10.0555
5.0298
14.8838
3.133
2.4608
14.3079
16.436
6.3031
12.6324
2.4888
15.7973
7.4787
10.6433
7.6999
6.0819
11.5333
4.2208
19.2614
9.4677
8.5778
10.8645
8.3687
9.2465
4.2208
16.6634
3.3548
17.5294
3.7208
3.4118
14.7147
15.6928
4.7208
14.2147
4.2208
15.7973
5.3086
13.2201
3.3548
5.0868
16.6634
17.5294
5.0868
18.3954
4.2208
18.3954
11.7424
3.1085
2.9734
14.0955
15.5323
5.3332
13.9925
3.6684
15.7649
4.7514
5.4795
12.6629
13.391
3.3852
2
14.6724
16.3071
5.6238
17.5294
2.8179
5.6238
17.5294
18.9324
7.6351
8.0762
10.7997
-0.6913
-2.8047
-1.3958
-2.1002
1.7733
-4.1478
0.0132
2.0823
-1.6251
-2.0774
0.1178
-2.7002
3.3611
-5.7411
-1.5003
-2.9092
-0.1035
-1.279
-1.8102
6.3611
-5.7411
-1.2912
-2.3903
-1.5124
-0.4012
-2.688
3.3611
-4.2411
4.8611
-5.7411
0.8222
1.7733
-2.5387
-2.7466
0.8222
-3.4047
2.3611
-3.7411
0.0132
-3.5092
3.8611
3.8611
-5.2411
-3.7411
4.8611
-4.2411
5.3611
-5.2411
-3.7992
0.9192
1.3349
-2.5062
-2.1477
0.9192
-3.9835
2.6426
-4.3602
-0.2586
-0.5828
-3.781
-4.1052
-0.5532
1.6675
-1.1235
-1.471
3.5511
-3.1211
5.1711
5.1711
-6.3611
-3.9311
0.5131
-2.7547
-0.8958
3
8
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8
8
8
8
8
8
5
5
5
5
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6
6
8
8
8
8
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
1610
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
23
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
9
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
14
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E27BBE03800000000000000000000000000122400000204000000000000000000000011E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000
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-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]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]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-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-hydroxy-phosphoryl]oxy-phosphoryl]boron(1-)
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C18H25BN4O22P4/c19-46(32,39-5-7-11(26)13(28)15(41-7)22-3-1-9(24)20-17(22)30)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(27)14(29)16(42-8)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,20,24,30)(H,21,25,31)/q-1/t7-,8-,11-,12-,13-,14-,15-,16-,46?/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
APVFGKAXZKDWOC-VMOKYWTHSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
784.000395
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C18H25BN4O22P4-
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
784.110748
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)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)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
373
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
784.000395
49
9
8
1
0
0
0
0
1
9