70089300
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9.4046
6.8666
8.1485
11.1292
4.5981
8.1424
6.3301
8.1424
6.3301
5.4641
8.453
7.8666
8.4558
9.4064
10.2164
5.4641
7.1962
4.5981
5.4641
7.1962
8.726
6.3301
3.732
6.3301
2.866
6.3301
5.4641
2
7.8405
7.5861
7.8436
9.9583
10.564
9.7711
6.001
4.9966
4.1996
5.4641
9.346
6.5576
8.5641
6.8671
3.3335
4.1306
6.9407
6.5422
3.2646
2.4675
11.6314
5.7101
6.3301
6.9501
4.5981
4.9272
1.69
1.4631
2.31
2.1702
2.6746
4.4324
3.3482
-3.8924
0.9123
-1.8924
-0.6972
1.1076
-0.3925
1.8628
2.6728
3.4808
3.1702
3.7566
-2.3925
0.6075
-1.8924
-3.3924
-0.3925
0.1075
-0.8925
-2.3925
-3.8924
-1.8924
-4.8924
0.6075
-2.3925
1.7669
3.2257
3.5789
2.8877
4.27
4.188
-2.7024
-1.4175
-1.4175
-4.0124
0.1075
3.212
4.8924
-2.2024
-2.8674
-2.8674
-4.0001
-3.3098
-1.4175
-1.4175
3.7118
-4.8924
-5.5124
-4.8924
-4.5124
0.9175
-1.8555
-2.7024
-2.9294
8
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5
22
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
489
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
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB8000000000000000000000000000001624000002C000000000000005801F800001E0010080000083CE1970607F0BFCC1600A0010661640080802D1110A00150A028541083580240C8401E44080F1002D30021F0F0820000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[1-(1-hydroxypropyl)pentylamino]purin-9-yl]tetrahydrofuran-3,4-diol
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-hydroxyoctan-4-ylamino)-9-purinyl]oxolane-3,4-diol
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-hydroxyoctan-4-ylamino)purin-9-yl]oxolane-3,4-diol
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-oxidanyloctan-4-ylamino)purin-9-yl]oxolane-3,4-diol
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2R,3R,4S,5R)-2-[6-[1-(1-hydroxypropyl)pentylamino]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H29N5O5/c1-3-5-6-10(11(25)4-2)22-16-13-17(20-8-19-16)23(9-21-13)18-15(27)14(26)12(7-24)28-18/h8-12,14-15,18,24-27H,3-7H2,1-2H3,(H,19,20,22)/t10?,11?,12-,14-,15-,18-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
BRENYFVLCOGZKM-DRHYSLRSSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
395.216869
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H29N5O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
395.45336
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCC(C(CC)O)NC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCC(C(CC)O)NC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
146
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
395.216869
28
6
4
2
0
0
0
0
1
3