3D structure for 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine (DB08194)

2726820
  -OEChem-10051721163D

23 24  0     0  0  0  0  0  0999 V2000
   -3.1672   -0.4058    0.4231 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    1.4408    0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -0.6916   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547    1.2978    0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -0.5772    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864    1.7204    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875    0.8108    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934   -1.3381   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    1.1283   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -1.2705   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -2.7643   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.6492    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    2.0233    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    2.6354   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -1.7026   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -2.2037    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030    1.8339   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    0.9183   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -3.1285   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -3.1328   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -3.1983    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    2.3074    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006    0.7451    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  2  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08194

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC(N)=NC2=C1CSCC2

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3S/c1-5-6-4-12-3-2-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)

> <INCHI_KEY>
ONZWAEXRMZGFAN-UHFFFAOYSA-N

> <FORMULA>
C8H11N3S

> <MOLECULAR_WEIGHT>
181.258

> <EXACT_MASS>
181.067368057

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.07330779178719572

> <JCHEM_AVERAGE_POLARIZABILITY>
19.28268253919817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-5H,7H,8H-thiopyrano[4,3-d]pyrimidin-2-amine

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.8679284953333334

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.920636630402733

> <JCHEM_PKA_STRONGEST_BASIC>
4.898214202648362

> <JCHEM_POLAR_SURFACE_AREA>
51.8

> <JCHEM_REFRACTIVITY>
52.2367

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+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 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine (DB08194)

Structure for 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine (DB08194)