21145593
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5.2058
6.4791
2.6648
4.3968
3.309
4.3968
2.309
3.5308
2
3.8968
3.5878
4.8968
4.3968
5.4846
5.2628
3.5308
3.618
5.2628
2.809
4.3968
6.1288
3.2844
3.2778
3.0214
5.5092
4.9492
4.9273
5.6555
5.7998
4.2077
6.8435
2.9938
2.809
6.4389
6.6658
5.8188
-0.6444
-2.3
0.9434
3.9434
-2.4045
0.9434
-2.4045
2.4434
-3.3556
-1.5955
-0.6444
-1.5955
-0.0566
-2.4045
1.4434
1.4434
-3.3556
2.4434
-3.9434
2.9434
2.9434
-1.4985
-0.1075
-0.8966
-1.4985
0.2248
-2.6763
-3.0005
1.1334
-3.5472
-2.8016
2.7534
-4.5634
2.4064
3.2534
3.4803
8
8
8
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
482
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C073B800000000000000000000000000000162400000200000000000000000018000001E00180800000C3CE182062F8013C80600AA021177540080040411920018400118304083500200C1001F40000E07229300C0B030020000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[(2R,5S)-5-(hydroxymethyl)-4-(triazol-1-yl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[(2R,5S)-5-(hydroxymethyl)-4-(1-triazolyl)-2-oxolanyl]-5-methylpyrimidine-2,4-dione
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[(2R,5S)-5-(hydroxymethyl)-4-(triazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[(2R,5S)-5-(hydroxymethyl)-4-(1,2,3-triazol-1-yl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-methyl-1-[(2R,5S)-5-methylol-4-(triazol-1-yl)tetrahydrofuran-2-yl]pyrimidine-2,4-quinone
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C12H15N5O4/c1-7-5-16(12(20)14-11(7)19)10-4-8(9(6-18)21-10)17-3-2-13-15-17/h2-3,5,8-10,18H,4,6H2,1H3,(H,14,19,20)/t8?,9-,10-/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
CPWUCLYZTKEZPT-VXRWAFEHSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
-1.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
293.112404
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C12H15N5O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
293.2786
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N3C=CN=N3
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CN(C(=O)NC1=O)[C@H]2CC([C@H](O2)CO)N3C=CN=N3
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
110
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
293.112404
21
3
2
1
0
0
0
0
1
3