3D structure for (3R,4R)-3-Hydroxy-4-(hydroxymethyl)-1-[(4-oxo-4,4a,5,7a-tetrahydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]pyrrolidinium (DB03551)

Mrv1718003261816342D

22 24  0  0  0  0            999 V2000
    2.0644    0.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -2.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961    2.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -1.2279    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4009    1.0543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961   -0.4346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    0.8029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -1.0861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3779   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -0.3329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1446   -1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816    0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805    0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -1.9432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    1.5405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537    1.0586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2 15  1  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB03551

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C=C(C[N+]2([H])C[C@H](O)[C@@H](CO)C2)C2N=CN([H])C(=O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-11,13,17-18H,2-5H2,(H,14,15,19)/p+1/t8-,9+,10?,11?/m1/s1

> <INCHI_KEY>
WFVGWLHAOKEIOJ-MFQSTILNSA-O

> <FORMULA>
C12H19N4O3

> <MOLECULAR_WEIGHT>
267.3043

> <EXACT_MASS>
267.145715494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.878700538119446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-3-hydroxy-4-(hydroxymethyl)-1-({4-oxo-3H,4H,4aH,5H,7aH-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)pyrrolidin-1-ium

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-2.8831162826666663

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.412719096234675

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.488157447957047

> <JCHEM_PKA_STRONGEST_BASIC>
7.939719007754734

> <JCHEM_POLAR_SURFACE_AREA>
98.39

> <JCHEM_REFRACTIVITY>
78.5986

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-3-hydroxy-4-(hydroxymethyl)-1-({4-oxo-3H,4aH,5H,7aH-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)pyrrolidin-1-ium

> <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 (3R,4R)-3-Hydroxy-4-(hydroxymethyl)-1-[(4-oxo-4,4a,5,7a-tetrahydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]pyrrolidinium (DB03551)

Structure for (3R,4R)-3-Hydroxy-4-(hydroxymethyl)-1-[(4-oxo-4,4a,5,7a-tetrahydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]pyrrolidinium (DB03551)