3002120
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255
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7.1962
7.1962
9.7942
4.5981
8.9282
3.732
9.7942
3.732
8.9282
5.4641
10.6603
3.732
11.5263
2.866
5.4641
8.9282
6.3301
8.0622
8.0622
6.3301
8.9282
5.4641
5.4641
8.9282
8.9282
5.4641
7.1962
7.1962
9.7942
4.5981
10.6603
2.866
9.7942
3.732
9.7942
4.5981
9.7942
4.5981
10.6603
3.732
10.6603
11.5263
2
2.866
11.5263
2.866
12.3923
2
5.252
4.8535
9.1403
9.5388
8.3176
8.7162
6.0747
5.6762
8.7162
8.3176
5.6762
6.0747
7.5062
7.7331
6.8862
6.8862
6.6592
7.5062
11.1972
2.866
10.3312
4.5981
10.6603
3.732
2.246
2.866
3.486
2.31
1.4631
1.69
11.2163
12.0632
11.8363
11.2803
10.6603
10.0403
8.9282
8.3913
5.4641
6.001
12.0823
12.9292
12.7023
2.31
1.4631
1.69
-0.5
0.5
1
-1
2.5
0.5
-1
2.5
-2.5
2.5
-5.5
5.5
-4
4
5.5
-5.5
1
-1
-2
2
-0.5
0.5
3.5
-3.5
0.5
-0.5
-2.5
2.5
-4
4
2.5
-1
2
-0.5
-2
2
-5
5
-3.5
3.5
3.5
2
-0.5
-2
-5
5
-5.5
5.5
1.0826
0.3923
-1.0826
-0.3923
-3.3923
-4.0826
3.3923
4.0826
1.0826
0.3923
-1.0826
-0.3923
1.9631
2.81
3.0369
-1.9631
-2.81
-3.0369
2.81
-0.38
-2.31
1.38
-2.88
2.88
-2
-2.62
-2
0.0369
-0.19
-1.0369
1.4631
1.69
2.5369
3.5
4.12
3.5
-6.12
-5.19
6.12
5.19
-6.0369
-5.81
-4.9631
6.0369
5.81
4.9631
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1050
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
14
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
19
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07FF8006000000000000000000000000000000000002C580000000000000001E000001E04100000000D08E1DB062FB897481400A80216F7FC008080293100A0015821384418800880404940060408084602C800220000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(E)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-[[(E)-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-[2-(2-methylpropanoyloxy)ethyl]prop-1-enyl]disulfanyl]pent-3-enyl] 2-methylpropanoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-methylpropanoic acid [(E)-4-[(4-amino-2-methyl-5-pyrimidinyl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methyl-5-pyrimidinyl)methyl-formylamino]-5-(2-methyl-1-oxopropoxy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(E)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-(2-methylpropanoyloxy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] 2-methylpropanoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(E)-4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-3-[[(E)-2-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-5-(2-methylpropanoyloxy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] 2-methylpropanoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-methylpropionic acid [(E)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-[[(E)-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-isobutyryloxyethyl)prop-1-enyl]disulfanyl]pent-3-enyl] ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21+,28-22+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
CKHJPWQVLKHBIH-GPAWKIAZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
702.298173
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C32H46N8O6S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
702.88764
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C(C)C)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCOC(=O)C(C)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=NC=C(C(=N1)N)CN(/C(=C(/SS/C(=C(/N(C=O)CC2=CN=C(N=C2N)C)\C)/CCOC(=O)C(C)C)\CCOC(=O)C(C)C)/C)C=O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
247
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
702.298173
48
0
0
0
2
2
0
0
1
6