42609689
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255
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3.5617
6.4598
6.9129
5.0518
3.2874
3.155
5.5087
3.9684
2.4827
5.7361
9.9733
6.3251
7.5006
8.8788
7.4108
2.6482
9.3788
4.4753
6.7688
7.7219
6.1507
9.1762
6.1038
2.5107
2.0544
10.0778
4.2428
3.1249
11.8678
4.2428
3.7486
10.9439
10.4666
3.3767
2.5896
11.8099
12.0489
13.5419
12.2299
3.7428
4.7656
4.7428
3.7874
3.4338
4.8701
4.2428
3.9565
3.3807
5.3306
8.4952
8.9952
9.1643
10.0778
8.5698
9.3788
10.1878
9.8788
7.6187
8.5884
3.3767
5.1088
2.7976
4.4918
5.1088
4.2839
11.8099
10.9439
4.2428
3.3328
10.0598
11.4611
12.6759
10.6476
12.6759
11.6422
3.1304
5.3444
5.3551
3.1682
3.3368
4.8376
3.6903
4.4384
2.95
2.8667
4.7733
5.5014
8.1575
9.3853
8.6627
9.4743
10.5978
8.1314
8.8264
10.7542
10.4978
9.5973
2.0219
5.7361
6.9991
7.5324
8.1577
8.0744
5.6457
5.0814
2.1466
8.8419
2.8398
5.6457
2
4.7446
11.8099
7.3752
9.4432
7.6571
8.924
13.2129
10.3955
14.0789
13.5419
11.9778
12.8465
0.7861
-1.6978
0.9952
3.4597
-2.716
1.6996
-1.3888
-0.1274
3.7687
-3.5524
0.9488
1.8042
0.1861
-4.245
-2.0068
0.3794
-1.7062
1.1928
-0.7467
1.583
-2.6489
2.8793
0.4074
5.0475
-4.0772
-2.0457
8.0475
-7.3718
-4.036
5.0475
-4.4373
-0.5457
-5.0541
6.5475
-5.7245
-2.0457
-5.7585
-2.0457
-7.4811
2.5087
-2.0579
2.5087
-1.85
3.4597
-3.0524
4.0475
-3.4592
-0.9365
1.6996
0.2907
1.1567
-0.4525
-0.0457
-3.294
-2.7062
-3.294
-4.245
-2.985
2.0702
5.5475
5.5475
-4.7463
-5.1064
6.5475
-6.0846
-0.0457
-1.5457
7.0475
-6.3936
-5.9676
-4.9495
-0.5457
-6.7766
-1.5457
-6.6721
2.6056
-2.2801
2.6056
-1.8176
4.0721
-3.6716
4.329
-3.8494
-0.4905
-1.2832
1.4279
1.1037
0.8106
1.6385
-0.8169
-0.9894
0.2919
-3.7324
-2.4247
-3.5462
-2.757
-4.7975
3.3539
-4.1724
-3.0066
-3.5989
2.5162
1.7235
5.2375
-4.9149
0.7438
-1.3962
6.8575
6.8575
-5.9161
-6.4995
0.5743
-0.6178
-6.0324
2.1996
3.4457
-0.2357
-7.343
-1.7357
-2.6657
-8.0475
-7.4163
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
5
5
6
6
5
5
6
6
6
5
5
6
5
6
8
8
8
8
8
8
8
8
30
30
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32
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33
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73
60
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63
66
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60
68
62
69
67
74
71
75
6
7
49
48
9
10
30
31
13
59
32
58
17
33
64
65
68
69
72
73
74
75
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
2640
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
26
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
11
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
20
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE03000000000000000000000000000122448900204081000000000000000000001E00100820000814E18006010003C00710A840237674808000010002000800001800508310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-oxolanyl]methyl hydrogen phosphate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl] hydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C36H47N10O26P3/c37-21-1-5-43(33(53)39-21)25-9-15(48)18(67-25)12-63-74(59,60)71-30-20(69-32(28(30)52)46-8-4-24(50)42-36(46)56)14-65-75(61,62)72-29-19(68-31(27(29)51)45-7-3-23(49)41-35(45)55)13-64-73(57,58)70-16-10-26(66-17(16)11-47)44-6-2-22(38)40-34(44)54/h1-8,15-20,25-32,47-48,51-52H,9-14H2,(H,57,58)(H,59,60)(H,61,62)(H2,37,39,53)(H2,38,40,54)(H,41,49,55)(H,42,50,56)/t15-,16-,17+,18+,19+,20+,25+,26+,27+,28+,29+,30+,31+,32+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
PSVBQVOVMDMDKW-KFJBOGONSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-10.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1128.187582
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C36H47N10O26P3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1128.731066
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=O)NC4=O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)COP(=O)(O)OC7CC(OC7CO)N8C=CC(=NC8=O)N)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7CO)N8C=CC(=NC8=O)N)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
501
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1128.187582
75
14
14
0
0
0
0
0
1
81