3D structure for (4S)-4-hydroxy-3,4-dihydro-2(1H)-pyrimidinone (DB03939)

446637
  -OEChem-12101917113D

14 14  0     1  0  0  0  0  0999 V2000
   -2.0871    1.0973   -0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    0.8533   -0.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889    1.0249    0.3046 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -1.0517   -0.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495    0.4627    0.4155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2593   -1.0117    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    0.3115    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -1.6863   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    0.6972    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    2.0235    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -1.5422    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316   -2.7560   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784   -1.6199   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176    2.0521   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03939

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DEAAWXYGBWCVJW-VKHMYHEASA-N/SDF?record_type=3d

> <SMILES>
[H]N1C=C[C@H](O)N([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-3,7H,(H2,5,6,8)/t3-/m0/s1

> <INCHI_KEY>
DEAAWXYGBWCVJW-VKHMYHEASA-N

> <FORMULA>
C4H6N2O2

> <MOLECULAR_WEIGHT>
114.1026

> <EXACT_MASS>
114.042927446

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.997441702336408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-hydroxy-1,2,3,4-tetrahydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-1.1515903653333333

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.747904499945907

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.06458664103198

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5019218708259356

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
26.845

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-thiocitrulline

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (4S)-4-hydroxy-3,4-dihydro-2(1H)-pyrimidinone (DB03939)

Structure for (4S)-4-hydroxy-3,4-dihydro-2(1H)-pyrimidinone (DB03939)