60073777
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255
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6.8909
11.6378
8.4732
10.0555
5.0298
14.8838
3.133
14.3079
2.4608
16.436
6.3031
12.6324
7.4787
10.6433
2.4888
15.7973
9.4677
6.0819
11.5333
4.2208
19.2614
8.3687
9.2465
4.2208
16.6634
3.3548
17.5294
3.7208
14.7147
3.4118
4.7208
15.6928
14.2147
4.2208
15.7973
5.3086
13.2201
3.3548
5.0868
16.6634
17.5294
5.0868
18.3954
4.2208
18.3954
7.6999
11.7424
8.5778
10.8645
3.1085
14.0955
2.9734
5.3332
15.5323
13.9925
3.6684
15.7649
4.7514
5.4795
12.6629
13.391
3.3852
14.6724
2
16.3071
5.6238
17.5294
2.8179
5.6238
17.5294
18.9324
8.0644
8.2015
7.3355
11.1258
11.8072
12.359
7.9612
8.6426
9.1944
11.229
11.3661
10.5001
-0.6913
-2.8047
-1.3958
-2.1002
1.7733
-4.1478
0.0132
-1.6251
2.0823
-2.0774
0.1178
-2.7002
-1.5003
-2.9092
3.3611
-5.7411
-1.2912
-1.279
-1.8102
6.3611
-5.7411
-0.4012
-2.688
3.3611
-4.2411
4.8611
-5.7411
0.8222
-2.5387
1.7733
0.8222
-2.7466
-3.4047
2.3611
-3.7411
0.0132
-3.5092
3.8611
3.8611
-5.2411
-3.7411
4.8611
-4.2411
5.3611
-5.2411
-0.1035
-3.7992
-2.3903
-1.5124
0.9192
-2.5062
1.3349
0.9192
-2.1477
-3.9835
2.6426
-4.3602
-0.2586
-0.5828
-3.781
-4.1052
-0.5532
-1.1235
1.6675
-1.471
3.5511
-3.1211
5.1711
5.1711
-6.3611
-3.9311
-0.6051
0.261
0.3981
-3.864
-4.4158
-3.7344
-2.4551
-3.0069
-2.3255
-2.014
-1.148
-1.0109
3
3
3
3
8
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8
8
8
8
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8
3
3
3
6
6
6
6
6
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8
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8
1
2
3
4
24
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7
8
9
36
10
37
24
25
42
43
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45
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1490
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
19
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
14
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07BBE03800000000000000000000000000122400000204000000000000000000000001E08100820000814E18006030003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[(2R,5R)-5-[[[[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-methyl-phosphoryl]oxy-methyl-phosphoryl]oxy-methyl-phosphoryl]oxy-methyl-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyrimidine-2,4-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[(2R,5R)-5-[[[[[[(2R,4S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxy-2-oxolanyl]pyrimidine-2,4-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[(2R,5R)-5-[[[[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[(2R,5R)-5-[[[[[[(2R,4S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-methyl-phosphoryl]oxy-methyl-phosphoryl]oxy-methyl-phosphoryl]oxy-methyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidine-2,4-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[(2R,5R)-5-[[[[[[(2R,4S,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-methyl-phosphoryl]oxy-methyl-phosphoryl]oxy-methyl-phosphoryl]oxy-methyl-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C22H34N4O19P4/c1-46(35,39-9-11-15(29)17(31)19(41-11)25-7-5-13(27)23-21(25)33)43-48(3,37)45-49(4,38)44-47(2,36)40-10-12-16(30)18(32)20(42-12)26-8-6-14(28)24-22(26)34/h5-8,11-12,15-20,29-32H,9-10H2,1-4H3,(H,23,27,33)(H,24,28,34)/t11-,12-,15?,16?,17+,18?,19-,20-,46?,47?,48?,49?/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
JFDRHOWEDGRDED-QJYXYDMMSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-7.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
782.076771
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C22H34N4O19P4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
782.415808
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)OP(=O)(C)OP(=O)(C)OP(=O)(C)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CP(=O)(OC[C@@H]1C([C@@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)OP(=O)(C)OP(=O)(C)OP(=O)(C)OC[C@@H]3C(C([C@@H](O3)N4C=CC(=O)NC4=O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
313
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
782.076771
49
12
5
7
0
0
0
0
1
6