57049119
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
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
8
8
8
8
8
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
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
2
3
3
4
4
5
5
6
6
6
7
7
8
8
9
9
10
10
10
11
11
11
12
12
12
13
14
14
15
15
16
16
17
18
19
22
22
22
22
23
23
24
24
25
25
26
27
28
28
29
29
30
30
31
13
15
12
38
14
39
16
41
21
24
13
17
18
18
19
17
21
20
21
20
47
48
26
27
49
13
14
32
33
15
34
16
35
36
37
19
40
20
23
24
42
43
25
27
44
45
26
28
29
46
30
50
31
51
31
52
53
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
2
2
1
1
1
1
1
2
1
1
12
2
13
14
32
3
1
13
1
6
12
33
1
1
14
3
12
15
34
3
1
15
1
14
16
35
1
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
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
10.7314
13.0774
13.0812
11.6837
7.4629
11.0072
11.0072
9.1949
8.3289
9.1949
3.7899
12.2694
11.3178
12.2712
11.3206
11.0133
10.061
11.5908
10.061
9.1949
8.3289
5.7308
4.8648
6.5968
3.957
3.2892
4.7617
3.6464
2.3107
2.6678
2
12.1714
11.7555
12.8231
10.7084
10.6324
10.4653
13.6443
13.6471
12.2108
11.4931
6.1293
5.3323
6.1983
6.9954
5.2232
8.658
9.7319
3.5397
4.0604
1.8966
2.4752
1.3933
0.8919
-0.2
1.9756
3.3934
-0.6734
-0.8687
-2.4782
-0.6734
-2.1734
-3.6734
-2.3714
0.3892
0.0818
1.3892
1.6999
2.6514
-1.1734
-1.6734
-2.1734
-2.6734
-1.1734
-0.6734
-1.1734
-1.1734
-0.7683
-1.5126
-2.1622
0.1822
-1.3064
0.3884
-0.3559
-0.223
-0.3573
1.1068
1.7979
3.1407
2.3613
0.0512
1.7224
-1.6734
3.9834
-0.1985
-0.1985
-1.6484
-1.6484
-2.5762
-3.9834
-3.9834
-2.9386
0.6437
-1.7679
0.9778
-0.228
8
8
8
8
8
8
8
8
8
8
3
6
3
6
8
8
8
8
8
8
8
8
8
8
6
6
7
7
8
8
9
9
11
11
12
13
14
15
17
19
23
23
25
25
26
28
29
30
17
18
18
19
17
21
20
21
26
27
2
6
3
16
19
20
25
27
26
28
29
30
31
31
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
619
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB800000000000000000000000000000162C480003C400000000000005801FE00001E00100800000C1CE19F063DF0FFCD9600A0033667640082802D3112A009D9A03874988B78E2C0D9D19E64086FD003DBC827F0F0E30E80000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,5R)-2-[6-azanyl-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2R,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H22N6O5/c21-17-14-18(26(9-23-14)19-16(29)15(28)13(8-27)31-19)25-20(24-17)30-6-5-10-7-22-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,22,27-29H,5-6,8H2,(H2,21,24,25)/t13-,15?,16?,19-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
UIPASAROPWUJRQ-BECUHMJXSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
1.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
426.165168
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H22N6O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
426.42588
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)C(=CN2)CCOC3=NC4=C(C(=N3)N)N=CN4C5C(C(C(O5)CO)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)C(=CN2)CCOC3=NC4=C(C(=N3)N)N=CN4[C@H]5C(C([C@H](O5)CO)O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
165
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
426.165168
31
4
2
2
0
0
0
0
1
3