5886
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1
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22
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6
13
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8
12
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12
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30
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28
29
61
36
32
63
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64
37
70
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75
48
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71
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1
2
2
1
1
1
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1
2
1
1
1
28
6
30
29
49
2
1
29
7
28
31
50
1
1
30
4
21
28
51
1
1
31
4
29
36
52
1
1
32
9
33
34
53
1
1
33
10
35
32
54
2
1
34
5
32
37
55
1
1
35
5
22
33
56
1
1
1
5
255
1
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77
13.5257
9.2622
7.977
10.2655
5.3089
12.6115
12.6152
9.5695
5.0726
3.1903
6.9992
8.9548
14.44
13.9309
13.1206
8.3106
8.1866
10.2137
7.7674
4.5783
10.5412
3.6464
10.5412
8.729
7.863
8.729
2.932
11.8035
11.8052
10.8519
10.8547
4.9698
4.1046
5.714
4.3142
10.5473
6.6918
9.595
11.1248
9.595
3.957
2.6678
3.2892
8.729
2
2.3107
7.863
3.5998
11.7054
12.3571
11.2895
10.2425
5.5482
3.6234
6.1051
4.5374
11.1614
10.57
7.306
6.7146
12.5515
11.7448
4.5703
3.1245
4.5637
2.4752
1.3933
1.8966
14.5474
14.9409
7.326
8.1806
8.192
9.2659
8.7766
3.1246
2.3253
-3.7428
-0.1353
1.0259
-3.0561
3.3109
-4.148
-1.9724
-1.0869
0.7341
1.8252
1.2355
0.8163
-3.3376
-4.657
-2.8285
-0.4427
2.0037
0.1721
0.0481
6.804
-4.8166
3.9524
-6.4261
-4.6214
-6.1214
-7.6214
7.3421
-3.5588
-2.5588
-3.8661
-2.2481
1.7288
2.2303
2.3967
3.2081
-1.2965
2.1871
-5.1214
-5.6214
-6.1214
4.9029
3.7462
5.6472
-6.6214
4.4905
5.441
-5.1214
6.5978
-4.171
-2.8412
-4.3053
-2.15
1.5056
2.6213
2.8778
3.7866
-1.2113
-0.6769
2.2723
2.8067
-1.3557
-5.6214
0.3706
1.2087
5.0308
3.1569
4.3626
5.9025
-4.7229
-3.7029
-4.8114
-1.0489
-7.9314
-7.9314
2.1942
7.9314
7.2142
8
8
8
8
8
8
8
8
8
8
5
5
6
6
5
5
6
6
8
8
8
8
8
8
21
21
22
22
23
23
24
24
25
25
28
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34
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38
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41
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38
47
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47
6
7
21
36
9
10
37
22
40
44
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45
46
46
1
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1300
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
21
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
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BBE030000000000000000000000000001624480002C580000000000005801FE00001E00100820000C1CE19F063DF0BF4C1710A8433777748082802D3512A009D8213874D88B78FAC0DDD19E65886F8002DBC9E6F831020C00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen phosphate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[(2R,3R,4R,5R)-5-adenin-9-yl-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
XJLXINKUBYWONI-NNYOXOHSSA-O
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
744.083277
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H29N7O17P3+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
744.412946
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
365
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
744.083277
48
8
8
0
0
0
0
0
1
6