925
1
2
3
4
5
6
7
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11
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14
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60
61
62
63
64
65
66
67
68
69
70
71
15
15
8
8
8
8
8
8
8
8
8
8
8
8
8
8
7
7
7
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
14
-1
18
1
1
1
1
1
2
2
2
2
3
3
4
4
5
5
6
6
7
7
8
8
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12
16
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37
38
39
39
40
40
42
43
9
11
12
13
10
11
14
15
26
27
30
31
24
57
25
58
28
59
29
60
32
33
67
44
27
34
35
31
36
37
35
38
34
43
41
43
41
68
69
44
70
71
25
26
45
27
46
32
47
48
29
30
49
31
50
33
51
52
53
54
55
56
38
61
39
62
40
63
41
42
44
42
64
65
66
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
2
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
2
1
1
1
24
5
25
26
45
3
1
25
6
24
27
46
3
1
26
3
24
32
47
3
1
27
3
17
25
48
3
1
28
7
29
30
49
3
1
29
8
28
31
50
3
1
30
4
28
33
51
3
1
31
4
18
29
52
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
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28
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31
32
33
34
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37
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41
42
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44
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59
60
61
62
63
64
65
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67
68
69
70
71
5.0474
5.4104
4.4026
7.4382
6.7523
6.7485
5.3248
7.2108
5.3548
6.0809
4.74
5.999
4.0958
4.6685
6.1524
10.8286
4.6783
8.8251
4.6783
2.866
2
2.866
12.1178
5.9422
5.9405
4.9917
4.9889
6.2377
7.1046
6.4439
7.8466
4.6844
5.7735
3.732
5.2619
9.4929
9.1357
3.732
10.4714
10.1142
2.866
10.7821
2
11.1393
5.8463
6.4934
4.3795
5.4266
5.7552
7.6838
6.6651
8.2359
4.3035
4.1364
5.3926
5.2256
7.3182
7.3154
5.2611
6.7099
5.8819
9.3003
8.7217
10.3069
11.3888
1.4631
6.459
2.3291
3.403
12.5318
12.3104
0.6813
2.3749
-2.7718
4.7042
-1.6881
-3.8637
6.1973
7.2818
-0.2703
3.1169
1.6329
0.9887
0.374
3.0453
1.7045
3.5904
-4.5324
5.8233
-6.1418
-4.3371
-5.8371
-7.3371
4.7471
-2.2745
-3.2745
-1.9638
-3.5819
5.789
6.2875
4.8105
5.6171
-1.0122
4.0685
-4.8371
-5.3371
5.079
6.7738
-5.8371
5.2852
6.98
-6.3371
6.2357
-4.8371
4.5409
-1.662
-2.994
-1.8658
-4.021
5.3996
6.5087
4.2313
5.1346
-0.523
-1.3024
4.5577
3.7784
-1.9413
-3.6125
6.814
7.6471
-5.3371
4.4897
7.2353
7.5693
6.3636
-4.5271
0.573
-7.6471
-7.6471
4.2857
5.3364
8
8
8
8
8
8
8
8
8
8
3
3
3
3
3
3
3
3
8
8
8
8
8
8
17
17
18
18
19
19
20
20
21
21
24
25
26
27
28
29
30
31
34
36
37
38
39
40
34
35
36
37
35
38
34
43
41
43
5
6
32
17
7
8
33
18
38
39
40
41
42
42
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1120
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
18
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
7
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BBC030000000000000000000000000001624480002C580000000000005801FE00001E00100820000C1CE19F063DF0BF4C1710A8433777748082802D3512A009D8213874D88B78FAC0DDD19E65886F8002DBC9E6F831020C00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-oxolanyl]methyl phosphate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl)methoxy-hydroxy-phosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
BAWFJGJZGIEFAR-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
663.109122
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H27N7O14P2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
663.425104
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)O)O)O)O)C(=O)N
SMILES
Isomeric
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)O)O)O)O)C(=O)N
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
321
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
663.109122
44
8
0
8
0
0
0
0
1
6