319181
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2.866
4.6783
4.6783
2.866
2
9.8349
10.1456
8.8564
11.1241
8.5458
11.4348
7.5673
12.4133
7.2566
12.7239
6.2781
13.7024
5.9674
14.0131
14.9916
4.9889
15.3023
3.732
16.2808
5.2619
3.732
2.866
2
9.8555
10.4488
10.125
9.5318
8.8359
8.2426
11.1447
11.7379
8.5663
9.1596
11.4142
10.821
7.5467
6.9534
12.4338
13.0271
7.2772
7.8704
12.7034
12.1101
6.2575
5.6643
13.723
14.3163
5.988
6.5812
13.9925
13.3993
15.0122
15.6054
4.9684
4.3751
15.2817
14.6885
16.4086
16.8875
16.1529
5.8819
1.4631
-3.1077
-4.303
-5.9124
-6.1077
-4.6077
0.324
1.2745
0.1178
1.4807
-0.8327
2.4313
-1.039
2.6375
-1.9895
3.588
-2.1957
3.7942
-3.1462
4.7447
4.951
-3.3524
5.9015
-4.6077
6.1077
-5.1077
-5.6077
-4.1077
-5.6077
-0.2957
0.2366
1.8942
1.3619
0.7374
0.2051
0.8611
1.3934
-1.4524
-0.9201
3.0509
2.5186
-0.4193
-0.9516
2.0178
2.5501
-2.6091
-2.0768
4.2076
3.6753
-1.576
-2.1084
3.1746
3.7069
-3.7659
-3.2336
5.3644
4.8321
4.3313
4.8636
-2.7328
-3.2651
6.5211
5.9888
5.501
6.2356
6.7144
-5.1077
-5.9177
8
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8
2
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23
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25
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
369
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
17
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07B80000400000000000000000000000001600000002C000000000000005801F800001C0200000000080AC1172407F0BF0C1000A0010661640080802D1114A001502028561080480240C840540408080002C000211080800000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-chloro-7-octadecyl-purine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-chloro-7-octadecylpurine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-chloro-7-octadecylpurine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-chloranyl-7-octadecyl-purine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-chloro-7-stearyl-purine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C23H39ClN4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-20-27-23-21(28)22(24)25-19-26-23/h19-20H,2-18H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
MITJTKJRJORVLX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
9.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
406.286325
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C23H39ClN4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
407.03556
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCCCCCCCCCCCCCCCN1C=NC2=C1C(=NC=N2)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCCCCCCCCCCCCCCCN1C=NC2=C1C(=NC=N2)Cl
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
43.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
406.286325
28
0
0
0
0
0
0
0
1
1