69888030
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4.4026
6.7485
6.7523
3.7066
4.6783
6.2619
4.6783
2.866
2
2.866
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
2
9.7619
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
3.516
9.8445
9.1542
1.4631
9.1793
9.8695
2.3291
3.403
10.7619
11.3819
10.7619
1.3021
0.2102
2.3858
3.2713
-0.4585
-1.2632
-2.0679
-0.2632
-1.7632
-3.2632
0.4921
0.7994
1.7994
2.1101
3.0617
-1.2632
-0.7632
-1.7632
-2.1292
-2.1292
-2.9952
-2.2632
-2.9952
-0.7632
-3.8613
-3.8613
0.0529
1.08
1.517
2.2081
3.1469
3.6813
0.4614
3.0025
-0.7263
-2.3413
-2.7398
-1.9172
-1.5186
-3.2073
-3.6058
3.8613
-2.7832
-2.3847
-0.4532
-4.0733
-4.4718
-3.5732
-3.5732
-4.4813
-3.8613
-3.2413
8
8
8
8
8
8
8
8
6
3
3
6
8
8
5
5
7
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24
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24
5
2
3
15
18
22
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
447
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB8000000000000000000000000000001624000002C000000000000005801F800001E0010080000081CE1970607F0BFCC1600A0010661640080802D1110A00150A028541083580240C8401E44080F1002D30021F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,5R)-2-[6-amino-8-(hexylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,5R)-2-[6-amino-8-(hexylamino)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,5R)-2-[6-amino-8-(hexylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,5R)-2-[6-azanyl-8-(hexylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,5R)-2-[6-amino-8-(hexylamino)purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C16H26N6O4/c1-2-3-4-5-6-18-16-21-10-13(17)19-8-20-14(10)22(16)15-12(25)11(24)9(7-23)26-15/h8-9,11-12,15,23-25H,2-7H2,1H3,(H,18,21)(H2,17,19,20)/t9-,11?,12?,15-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
FPVWKLJZYCXWQC-HGOJYGERSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
366.201553
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C16H26N6O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
366.41544
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCNC1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2N
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCNC1=NC2=C(N1[C@H]3C(C([C@H](O3)CO)O)O)N=CN=C2N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
152
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
366.201553
26
4
2
2
0
0
0
0
1
6