6006
1
2
3
4
5
6
7
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9
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11
12
13
14
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16
17
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41
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48
49
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51
52
53
54
55
56
57
8
8
8
8
8
8
8
7
7
7
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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32
32
32
20
21
31
33
56
33
34
57
34
15
18
21
16
19
40
17
22
41
19
23
42
20
23
26
31
51
23
54
55
16
17
35
36
37
38
39
19
20
43
24
25
29
45
30
46
27
33
44
32
47
48
29
30
31
49
50
34
52
53
2
2
2
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
15
8
16
17
35
3
1
26
13
27
33
44
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
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55
56
57
13.8116
11.1972
6.001
2.5369
3.403
2.5369
4.269
12.0632
12.0632
9.4651
13.8232
14.7292
5.135
15.5933
11.1972
11.1972
10.3312
12.9292
12.9292
13.8232
12.0632
8.5991
14.7292
7.7331
8.5991
4.269
4.269
6.8671
6.8671
7.7331
6.001
3.403
3.403
3.403
11.1972
10.9851
10.5866
9.9326
10.7297
12.0632
9.4651
13.816
12.6002
4.269
7.7331
9.136
4.481
4.8796
6.3301
7.7331
5.135
3.1909
2.7924
16.1315
15.591
2
2.5369
0.1981
-0.2673
-1.2673
-0.2673
1.2327
-3.2673
-3.2673
1.2327
3.2327
1.7327
3.2674
1.7119
0.2327
3.2568
1.7327
2.7327
1.2327
1.7327
2.7327
1.198
0.2327
1.2327
2.7535
1.7327
0.2327
-0.2673
-1.2673
0.2327
1.2327
-0.2673
-0.2673
-1.7673
0.2327
-2.7673
0.8827
3.3153
2.625
0.7577
0.7577
3.8527
2.3527
3.8873
-0.0773
0.3527
2.3527
-0.0773
-1.8499
-1.1596
1.5427
-0.8873
0.8527
-1.1847
-1.875
2.9489
3.8768
0.0427
-3.8873
8
8
8
8
3
8
8
8
8
8
8
5
8
8
11
11
12
12
15
18
18
22
22
24
25
26
28
28
19
23
20
23
35
19
20
24
25
29
30
13
29
30
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
911
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07BB800000000000000000000000000000000000000304080000000000000810000001E00100800000C28C1980631C883C00200A80225D2FC008200012502000988818864C88A6032C0D5B19461086C9602D8C9C7BCAF009E08000000000000001000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S)-2-[[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]phenyl]-oxomethyl]amino]pentanedioic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S)-2-[[4-[(2-azanyl-5-methanoyl-4-oxidanylidene-1,6,7,8-tetrahydropteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S)-2-[[4-[(2-amino-5-formyl-4-keto-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]glutaric acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
VVIAGPKUTFNRDU-ABLWVSNPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
-1.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
473.165896
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H23N7O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
473.43932
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
216
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
473.165896
34
2
1
1
0
0
0
0
1
85