45480652
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
54
55
15
15
8
8
8
8
8
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
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
11
-1
12
-1
14
-1
15
-1
1
1
1
1
2
2
2
2
3
3
4
4
5
5
6
6
7
7
8
8
9
10
17
17
17
18
18
18
19
19
20
20
21
21
22
22
23
23
24
24
25
25
26
26
27
27
28
28
29
29
30
31
31
32
32
33
35
36
9
11
12
13
10
14
15
16
22
27
24
29
23
51
25
52
26
53
28
54
31
32
22
30
35
24
34
36
30
36
33
35
34
55
23
37
25
38
26
39
27
40
28
41
31
42
29
43
32
44
33
45
46
47
48
34
49
50
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
22
3
17
23
37
1
1
23
5
22
25
38
1
1
24
4
18
26
39
1
1
25
6
23
27
40
1
1
26
7
24
28
41
1
1
27
3
25
31
42
1
1
28
8
26
29
43
1
1
29
4
28
32
44
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
54
55
9.7177
2.9136
9.0728
5.6997
11.4188
11.4225
4.6828
3.227
10.025
3.3203
9.4103
10.6692
8.7661
2.5068
2
3.8271
9.3485
6.6702
7.5363
9.3485
7.5363
9.6592
10.6108
5.8042
10.6125
4.8907
9.662
4.2215
4.7215
8.4023
9.3546
4.3148
8.4023
7.5363
9.9321
6.6702
10.0968
10.5127
5.7718
11.1644
4.2918
9.0498
3.9994
5.1117
8.9737
8.8067
4.2716
4.9164
10.5521
6.1333
11.9856
11.9885
4.0931
2.9748
8.0732
5.0572
-5.0953
1.6041
-2.9557
0.5122
2.6878
-0.5763
-2.1931
4.1056
-4.1817
6.0088
5.3646
4.7499
-6.0088
-4.6885
-5.502
-0.1565
-1.4612
0.0388
-1.766
-2.9612
0.794
1.1014
-1.9612
2.1014
-1.5545
2.4121
-2.2976
-3.1636
-0.4612
3.3636
-4.0772
-1.4612
-1.9612
-0.9612
-0.4612
0.3549
0.4892
-1.3421
1.819
-1.394
2.5101
-1.7188
-3.6455
3.8529
3.0735
-4.6957
-4.2272
-0.9612
-0.1512
0.7634
2.4346
-0.3847
-1.6267
-3.2712
8
8
8
8
8
8
8
8
6
5
6
5
5
6
5
6
8
8
17
17
18
18
19
19
20
20
22
23
24
25
26
27
28
29
30
33
30
35
34
36
30
36
33
35
17
5
18
6
7
31
8
32
33
34
-4
Compound
Canonicalized
5
2010.05.05
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
940
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
17
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
00000371E073BC03000000000000000000000000000162448000200000000000000040018000001E0010082000081CE1960605B0174C1710A0410661648080802D9110A001500028541083580240C8001E40080F0002D30020F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,3S,4R,5R)-5-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)tetrahydrofuran-2-yl]-6-imino-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,3S,4R,5R)-5-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)-2-oxolanyl]-6-imino-9-purinyl]-3,4-dihydroxy-2-oxolanyl]methyl phosphate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,3S,4R,5R)-5-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-6-iminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,3S,4R,5R)-5-[6-azanylidene-1-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonatooxymethyl)oxolan-2-yl]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2R,3S,4R,5R)-5-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphatomethyl)tetrahydrofuran-2-yl]-6-imino-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
RTQMRTSPTLIIHM-KEOHHSTQSA-J
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
555.040374
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C15H19N5O14P2-4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
555.283984
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])[O-])O)O)N=CN(C2=N)C4C(C(C(O4)COP(=O)([O-])[O-])O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
302
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
555.040374
36
8
8
0
0
0
0
0
1
1