22303630
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255
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6.8909
10.061
8.4044
5.0298
7.4787
6.3031
7.6999
3.133
9.6645
7.8009
9.561
10.9433
2.4608
6.0819
2.4888
11.3118
10.7858
4.2208
9.6645
11.3211
3.3548
10.9517
12.4801
10.5915
14.1743
4.2208
9.061
8.4044
4.7208
3.7208
9.3555
8.752
9.561
9.9433
3.4118
4.2208
9.3555
10.37
8.4732
5.3086
7.5954
5.0868
8.9954
12.0642
3.3548
10.6426
11.529
5.0868
9.3044
13.0153
4.2208
10.2825
13.2232
5.3332
7.852
9.3425
3.1085
8.9171
8.3136
3.3148
10.2247
10.1134
3.6684
8.9171
10.8084
9.0305
8.3023
7.3236
6.9994
4.7514
5.4795
3.3852
10.2709
7.672
2
11.2533
9.0241
5.6238
8.3889
11.9353
5.6238
8.8895
13.476
4.7578
3.6839
11.198
10.1767
14.3032
14.635
-1.6616
-3.1751
1.5085
0.8029
-2.4706
-0.8526
-1.0738
-0.9571
-0.7516
-4.4352
-5.714
1.0085
1.112
-2.2494
2.3907
2.2333
-6.0825
2.3907
2.7686
-4.4352
3.8907
3.9275
-5.7224
5.6217
-5.3622
5.3907
-3.1751
0.5085
-0.1481
-0.1481
0.1995
-4.1262
-4.714
1.0085
0.8029
1.3907
1.8175
-4.1262
-2.3661
-0.9571
-0.0793
2.8907
3.5117
-3.7661
2.8907
2.9765
-5.4133
3.8907
4.4628
-4.0751
4.3907
4.6707
-5.0532
-0.0511
0.79
-2.6227
-0.0511
-0.2389
-3.6878
1.4153
1.5609
-4.9954
1.6722
2.2559
-3.6878
-2.0943
-1.7701
0.4779
-0.2502
-1.2289
-1.5531
-1.5235
-0.8805
-5.0416
0.6971
0.4715
-6.024
2.5807
3.3828
-3.1596
4.2007
4.9235
-3.6602
5.7007
5.7007
5.7506
6.0825
-5.9687
-4.9474
8
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3
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8
8
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1520
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
16
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
9
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07BFE02000000000000000000000000000122448000204080000000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
tris[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl] phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
phosphoric acid tris[[5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl] ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
tris[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
tris[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl] phosphate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
phosphoric acid tris[[5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl] ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C27H36N9O16P/c28-13-1-4-34(25(43)31-13)22-19(40)16(37)10(50-22)7-47-53(46,48-8-11-17(38)20(41)23(51-11)35-5-2-14(29)32-26(35)44)49-9-12-18(39)21(42)24(52-12)36-6-3-15(30)33-27(36)45/h1-6,10-12,16-24,37-42H,7-9H2,(H2,28,31,43)(H2,29,32,44)(H2,30,33,45)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
MOUCNJQWXPDTSO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-8.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
773.201763
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C27H36N9O16P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
773.599202
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(OCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)O)OCC5C(C(C(O5)N6C=CC(=NC6=O)N)O)O)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(OCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)O)OCC5C(C(C(O5)N6C=CC(=NC6=O)N)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
370
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
773.201763
53
12
0
12
0
0
0
0
1
10