3D structure for Cp-166572, 2-Hydroxymethyl-4-(4-N,N-Dimethylaminosulfonyl-1-Piperazino)-Pyrimidine (DB04478)

132302
  -OEChem-10051720363D

39 40  0     0  0  0  0  0  0999 V2000
   -3.8476   -0.4561    0.1183 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0933   -0.9298    1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -1.1539   -1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194    2.4562    0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -0.3699   -0.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.5421    0.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751    1.2154    0.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    0.5892   -0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362   -0.6075    0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.4358    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -1.6733   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.7147    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -1.4242   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743   -0.5516    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575    1.9239   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6046    1.6043    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361   -1.7437    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    0.4916   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -1.7119    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.7329   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074    1.3920    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665   -0.1149    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -2.2514    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   -2.2514   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    1.3694   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    1.2416    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371   -2.3921   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -0.9547   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278    3.0053   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575    1.6304   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362    1.7098   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018    1.2328   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774    2.6941    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7373    1.2039    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078   -2.6569    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -2.5996    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8290    1.4962   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045    2.3746   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    2.4815    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 39  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 14  2  0  0  0  0
  8 18  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04478

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)S(=O)(=O)N1CCN(CC1)C1=CC=NC(CO)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3

> <INCHI_KEY>
XDTHNROWHAAVPJ-UHFFFAOYSA-N

> <FORMULA>
C11H19N5O3S

> <MOLECULAR_WEIGHT>
301.365

> <EXACT_MASS>
301.120860189

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.061572362813281996

> <JCHEM_AVERAGE_POLARIZABILITY>
30.971288936822408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-0.6918334213333334

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.546142178675417

> <JCHEM_PKA_STRONGEST_BASIC>
4.817830686341883

> <JCHEM_POLAR_SURFACE_AREA>
89.87

> <JCHEM_REFRACTIVITY>
76.28139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 Cp-166572, 2-Hydroxymethyl-4-(4-N,N-Dimethylaminosulfonyl-1-Piperazino)-Pyrimidine (DB04478)

Structure for Cp-166572, 2-Hydroxymethyl-4-(4-N,N-Dimethylaminosulfonyl-1-Piperazino)-Pyrimidine (DB04478)