3D structure for 7,8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin (DB04610)

4369143
  -OEChem-10051720383D

42 44  0     1  0  0  0  0  0999 V2000
   -0.6793    3.1416    1.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    0.8448    2.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -0.1861   -1.5568 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    1.5590    0.5094 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -1.6378   -0.8028 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -1.1259    1.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -3.1043   -0.1830 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082    1.0199   -1.4818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3512    0.5997   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811    1.8752   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866    1.7888   -2.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -0.1849    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431   -0.4881   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    3.1827   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    0.3819    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -0.5915    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    0.0575    1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228    0.2527    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131   -1.8095   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116   -1.9175    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509   -0.1254    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7411   -2.1875   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6100   -1.3455    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -0.0199   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113    1.4760   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -0.8623   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    2.1290   -2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472    1.1604   -3.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549    2.6748   -2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    0.3856    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -1.0934    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200    3.3958   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034    3.9944   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -2.2710   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776    1.2063    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460   -2.4725   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    2.5449    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276    0.5305    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0989   -3.1373   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441   -1.6397    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206   -3.4193    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688   -3.7016   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 37  1  0  0  0  0
  2 17  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  2  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  7 20  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04610

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@]1(CCC2=CC=CC=C2)NC2=C(N=C1CO)C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1

> <INCHI_KEY>
XMFJTCGUDFSWSW-INIZCTEOSA-N

> <FORMULA>
C16H19N5O2

> <MOLECULAR_WEIGHT>
313.3544

> <EXACT_MASS>
313.153874877

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.19184051106351332

> <JCHEM_AVERAGE_POLARIZABILITY>
32.901149786066185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-3,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
1.2164953613333336

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.486425483195816

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.62455567984116

> <JCHEM_PKA_STRONGEST_BASIC>
0.707878592677478

> <JCHEM_POLAR_SURFACE_AREA>
112.1

> <JCHEM_REFRACTIVITY>
96.28410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-01 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 7,8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin (DB04610)

Structure for 7,8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin (DB04610)