16229
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54
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5
255
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3.732
2
9.4118
5.5443
7.1441
3.732
5.5443
2.866
5.855
6.8335
4.5981
6.1279
4.5981
7.1279
3.732
8.1226
6.4763
2.866
7.6279
8.4333
3.732
6.787
2
7.1279
8.6279
7.6279
9.1279
8.6279
5.8344
5.2411
6.854
7.4473
7.7105
7.0202
8.1432
8.7364
5.9294
6.0937
8.4127
7.8195
3.112
3.732
4.352
7.3763
6.9796
6.1976
2.31
1.4631
1.69
6.5079
8.9379
7.3179
9.7479
9.6044
8.9379
0.8669
-2.1331
3.1418
-0.3284
1.7789
-2.1331
-1.9378
-0.6331
0.6222
0.8284
-0.6331
-1.1331
-1.6331
-1.1331
-0.1331
1.9851
2.5232
-1.6331
-1.9991
2.9356
-3.1331
3.4737
-0.1331
-2.8652
-1.9991
-3.7312
-2.8652
-3.7312
1.2418
0.7095
0.2087
0.741
-0.921
-0.5225
1.3654
1.8978
2.8152
2.0353
3.5553
3.023
-3.1331
-3.7531
-3.1331
3.2811
4.063
3.6663
0.4038
0.1769
-0.67
-2.8652
-1.4622
-4.2681
-2.8652
3.7312
-4.2681
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
4
4
6
6
7
7
8
8
11
11
19
19
24
25
26
27
11
12
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18
12
13
15
18
13
15
24
25
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27
28
28
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
554
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB0000000000000000000000000000001600000003C400000000000005801C000001E00000800000C08E19F0633B0970C1200A8032772740082802D2710A009D801B854C88A782AC0D931942088288722D888671080800E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethyl-purine-2,6-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethyl-8-(phenylmethyl)purine-2,6-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethyl-8-(phenylmethyl)purine-2,6-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethyl-xanthine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
VVUYEFBRTFASAH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
1.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
385.21139
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H27N5O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
385.46008
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN(CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3)CCO
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN(CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3)CCO
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
81.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
385.21139
28
0
0
0
0
0
0
0
1
1