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4.4026
6.7485
6.7523
3.7066
4.6783
6.2619
4.6783
2.866
2
2.866
11.2619
4.9889
5.9405
5.9422
4.9917
4.6844
5.2619
3.732
3.732
6.7619
7.7619
8.2619
2.866
9.2619
3.3992
9.7619
2
10.7619
5.4266
6.4934
6.4942
4.3795
5.2985
4.7071
7.3154
6.6886
6.5719
6.1793
6.8695
8.3445
7.6542
7.6793
8.3695
9.8445
9.1542
3.9892
3.2086
2.8092
9.1793
9.8695
1.4631
11.3445
10.6542
2.3291
3.403
11.8819
10.9519
1.8228
0.7309
2.9065
3.792
0.0622
-0.7425
-1.5472
0.2575
-1.2425
-2.7425
-4.2066
1.0127
1.3201
2.3201
2.6308
3.5824
-0.7425
-0.2425
-1.2425
-1.6085
-1.6085
-2.4746
-1.7425
-2.4746
4.7436
-3.3406
-0.2425
-3.3406
0.5736
1.6006
2.0377
2.7288
3.6676
4.2019
0.9821
3.5232
-0.2056
-1.8206
-2.2191
-1.3965
-0.998
-2.6866
-3.0852
-2.2625
-1.864
4.9341
5.3335
4.553
-3.5526
-3.9512
0.0675
-3.1285
-2.73
-3.0525
-3.0525
-4.2066
-4.7436
8
8
8
8
8
8
8
8
6
5
5
6
8
8
5
5
7
7
8
8
9
9
12
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18
27
23
27
5
2
3
16
19
23
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
477
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB8000000000000000000000000000001624000002C000000000000005801F800001E0010080000081CE1970607F0BFCC1600A0010661640080802D1110A00150A028541083580240C8401E44080F1002D30021F0300A0000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R,4S,5R)-2-[6-amino-8-(6-aminohexylamino)purin-9-yl]-5-(methoxymethyl)tetrahydrofuran-3,4-diol
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R,4S,5R)-2-[6-amino-8-(6-aminohexylamino)-9-purinyl]-5-(methoxymethyl)oxolane-3,4-diol
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R,4S,5R)-2-[6-amino-8-(6-aminohexylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R,4S,5R)-2-[6-azanyl-8-(6-azanylhexylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R,4S,5R)-2-[6-amino-8-(6-aminohexylamino)purin-9-yl]-5-(methoxymethyl)tetrahydrofuran-3,4-diol
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C17H29N7O4/c1-27-8-10-12(25)13(26)16(28-10)24-15-11(14(19)21-9-22-15)23-17(24)20-7-5-3-2-4-6-18/h9-10,12-13,16,25-26H,2-8,18H2,1H3,(H,20,23)(H2,19,21,22)/t10-,12-,13-,16-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
RCUHOOOUICGXRQ-XNIJJKJLSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
-1.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
395.228102
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C17H29N7O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
395.45666
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COCC1C(C(C(O1)N2C3=C(C(=NC=N3)N)N=C2NCCCCCCN)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=NC=N3)N)N=C2NCCCCCCN)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
167
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
395.228102
28
4
4
0
0
0
0
0
1
6