3D structure for tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate (DB07481)

25113137
  -OEChem-10051721033D

37 38  0     0  0  0  0  0  0999 V2000
   -3.1346   -0.8508    0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -1.7054    1.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    1.4022    0.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    2.1503   -0.7729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -0.1214    1.2209 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783    0.4426   -1.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167   -1.5484    0.2214 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079   -1.2758   -1.2844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128   -0.6109   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    1.0998    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    0.2593    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    0.8115    1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687    0.9408   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    2.2607    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011    0.0493   -1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9748   -1.9622   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2455    0.2991    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -1.0684    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016    0.2549    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -0.8271   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939    0.3783    2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388    1.7349    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    3.1551   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    1.1118   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -0.4504   -2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -0.0110   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269   -2.4599    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -2.6337   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8895   -1.8608   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3236   -0.0360    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468    1.3500    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532    0.2874   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    2.8500   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -1.1102    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231    0.9467   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5954   -2.1879   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980   -0.7107   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 35  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07481

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)OC(=O)NCC1=CNC2=C1C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18)

> <INCHI_KEY>
RXVQMCMIOHBKNE-UHFFFAOYSA-N

> <FORMULA>
C12H17N5O3

> <MOLECULAR_WEIGHT>
279.2951

> <EXACT_MASS>
279.133139435

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4974413303892774e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
28.510695396587515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-({2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}methyl)carbamate

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.2841025783333337

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.041654265945876

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.031115825844667

> <JCHEM_PKA_STRONGEST_BASIC>
3.0342580869900146

> <JCHEM_POLAR_SURFACE_AREA>
121.60000000000001

> <JCHEM_REFRACTIVITY>
73.5472

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-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 tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate (DB07481)

Structure for tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate (DB07481)