70486134
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
15
8
8
8
8
8
8
8
8
8
7
7
7
7
7
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
6
7
9
9
10
10
11
11
11
12
12
13
13
14
14
15
15
15
16
16
16
17
17
18
19
19
20
20
21
22
23
25
26
26
26
27
27
28
28
5
6
7
8
18
19
16
35
17
36
20
26
42
27
47
28
48
18
21
22
22
23
21
25
24
25
24
43
44
17
18
29
19
30
31
20
32
33
34
23
37
24
38
27
39
40
28
41
45
46
1
1
1
2
1
1
1
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
2
1
1
1
1
1
1
1
1
16
3
17
18
29
3
1
17
4
16
19
30
3
1
18
2
11
16
31
1
1
19
2
17
20
32
1
1
27
9
26
28
41
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
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
8.4752
5.9405
3.4026
4.6844
7.6651
9.2852
9.0615
7.8888
10.9053
12.7309
4.6783
4.6783
2.866
2
2.866
4.4026
4.9917
4.9889
5.9422
6.7523
3.732
5.2619
3.732
2.866
2
10.198
11.0081
11.9209
4.122
5.4309
5.4266
6.4942
7.0999
6.307
3.0935
5.1
5.8819
1.4631
9.8504
10.6433
10.4421
8.8084
2.3291
3.403
11.5733
12.3662
11.4075
13.2969
2.0072
0.2427
0.7471
2.505
1.4208
2.5936
1.1972
2.8172
3.7663
2.9497
-1.0152
-2.6246
-0.8199
-2.3199
-3.8199
0.7454
1.5534
-0.0646
1.2427
1.8291
-1.3199
-1.8199
-2.3199
-2.8199
-1.3199
2.1852
2.7716
2.3633
1.2983
1.991
-0.5038
0.9603
2.3425
2.2606
1.2846
2.965
-1.8199
-1.0099
1.6718
1.7538
3.0248
0.6312
-4.1299
-4.1299
1.8499
1.9319
4.1299
2.6965
8
8
8
8
8
8
8
8
3
3
5
5
8
8
3
11
11
12
12
13
13
14
14
16
17
18
19
21
23
27
21
22
22
23
21
25
24
25
3
4
11
20
23
24
9
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
577
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
13
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E073BC020000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 2,3-dihydroxypropyl hydrogen phosphate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl 2,3-dihydroxypropyl hydrogen phosphate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,3-dihydroxypropyl hydrogen phosphate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 2,3-bis(oxidanyl)propyl hydrogen phosphate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(2R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl glyceryl hydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C13H20N5O9P/c14-11-8-12(16-4-15-11)18(5-17-8)13-10(22)9(21)7(27-13)3-26-28(23,24)25-2-6(20)1-19/h4-7,9-10,13,19-22H,1-3H2,(H,23,24)(H2,14,15,16)/t6?,7-,9?,10?,13-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
PGWJUWRPLKQSOD-XIQGYNPBSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
-4.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
421.099864
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C13H20N5O9P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
421.299762
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OCC(CO)O)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=NC2=C(C(=N1)N)N=CN2[C@H]3C(C([C@H](O3)COP(=O)(O)OCC(CO)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
216
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
421.099864
28
5
2
3
0
0
0
0
1
3