Np mrd loader

Showing NP-Card for 6-(α-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol (NP0339994)

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Record Information
Version2.0
Created at2024-09-12 00:44:05 UTC
Updated at2024-09-12 00:44:05 UTC
NP-MRD IDNP0339994
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-(α-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339994 (6-(α-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol)


  Mrv1533007131514102D          

 48 49  0  0  1  0            999 V2000
   -2.8066    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9816    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3316    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5691    5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7441    5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9816    1.6796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5691    0.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5691    2.3941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7441    0.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7441    2.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3316    1.6796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7441    3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4934    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.3941    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    5.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    5.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    5.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1566    3.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    1.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    3.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 31  1  1  0  0  0
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 36 35  1  0  0  0  0
  6 37  1  1  0  0  0
  7 38  1  1  0  0  0
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 14 45  1  1  0  0  0
 15 46  1  6  0  0  0
 16 47  1  1  0  0  0
 17 48  1  6  0  0  0
M  END
Download

3D MOL for NP0339994 (6-(α-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol)

Download
3D SDF for NP0339994 (6-(α-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol)

  Mrv1533007131514102D          

 48 49  0  0  1  0            999 V2000
   -2.8066    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9816    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3316    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5691    5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7441    5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9816    1.6796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5691    0.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5691    2.3941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7441    0.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7441    2.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3316    1.6796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7441    3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4934    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.3941    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    5.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    5.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    5.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1566    1.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    3.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  6  0  0  0
  9  7  1  0  0  0  0
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 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
  8 18  1  1  0  0  0
 19  1  1  0  0  0  0
 20  4  2  0  0  0  0
 21  5  2  0  0  0  0
  9 22  1  1  0  0  0
 10 23  1  1  0  0  0
 11 24  1  1  0  0  0
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  6 31  1  1  0  0  0
 32  3  1  0  0  0  0
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 33 17  1  0  0  0  0
 15 34  1  1  0  0  0
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 16 35  1  6  0  0  0
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 36 35  1  0  0  0  0
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  7 38  1  1  0  0  0
  8 39  1  6  0  0  0
  9 40  1  6  0  0  0
 10 41  1  1  0  0  0
 11 42  1  6  0  0  0
 12 43  1  1  0  0  0
 13 44  1  1  0  0  0
 14 45  1  1  0  0  0
 15 46  1  6  0  0  0
 16 47  1  1  0  0  0
 17 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0339994

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](COC=O)(COP(O)(=O)O[C@]1([H])[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N)OC=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H30NO17P/c18-8-10(23)9(22)7(1-19)33-17(8)34-15-13(26)11(24)12(25)14(27)16(15)35-36(28,29)32-3-6(31-5-21)2-30-4-20/h4-17,19,22-27H,1-3,18H2,(H,28,29)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15-,16-,17-/m1/s1

> <INCHI_KEY>
KMXDCNYDSLACTP-SQVFPUTGSA-N

> <FORMULA>
C17H30NO17P

> <MOLECULAR_WEIGHT>
551.391

> <EXACT_MASS>
551.125135508

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.245063033909446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,2R,3S,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy}[(2R)-2,3-bis(formyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-6.9510335518513635

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.324404698892156

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8331467472522682

> <JCHEM_PKA_STRONGEST_BASIC>
8.12573352277537

> <JCHEM_POLAR_SURFACE_AREA>
294.45000000000005

> <JCHEM_REFRACTIVITY>
106.77779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3S,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy(2R)-2,3-bis(formyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339994 (6-(α-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol)
Download
PDB for NP0339994 (6-(α-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -5.239   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.311   7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   5.803   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.621   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.461   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.771   7.136   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.699   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.619   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.929   9.804   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.389   9.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.699   3.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.929   1.802   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.929   4.469   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.389   1.802   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.389   4.469   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.619   3.135   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.389   7.136   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.921   8.470   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      -6.009   9.804   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.391   9.804   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.691   9.804   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.699  11.137   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.619  11.137   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.239   3.135   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.699   0.468   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.699   5.803   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.619   0.468   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.025   3.699   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.357   5.239   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.081   8.470   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.461   5.803   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.929   7.136   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.619   5.803   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.921   3.135   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0       1.691   4.469   0.000  0.00  0.00           P+0
HETATM   37  H   UNK     0       5.541   5.803   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.469   9.804   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.151   9.804   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.159  11.137   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.159   8.470   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.469   1.802   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.159   0.468   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.159   5.803   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.159   3.135   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.151   4.469   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.151   1.802   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.151   7.136   0.000  0.00  0.00           H+0
CONECT    1    7   19                                                       
CONECT    2    6   30                                                       
CONECT    3    6   32                                                       
CONECT    4   20   30                                                       
CONECT    5   21   31                                                       
CONECT    6    2    3   31   37                                             
CONECT    7    1    9   33   38                                             
CONECT    8   10   17   18   39                                             
CONECT    9    7   10   22   40                                             
CONECT   10    8    9   23   41                                             
CONECT   11   12   13   24   42                                             
CONECT   12   11   14   25   43                                             
CONECT   13   11   15   26   44                                             
CONECT   14   12   16   27   45                                             
CONECT   15   13   16   34   46                                             
CONECT   16   14   15   35   47                                             
CONECT   17    8   33   34   48                                             
CONECT   18    8                                                            
CONECT   19    1                                                            
CONECT   20    4                                                            
CONECT   21    5                                                            
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
CONECT   27   14                                                            
CONECT   28   36                                                            
CONECT   29   36                                                            
CONECT   30    2    4                                                       
CONECT   31    5    6                                                       
CONECT   32    3   36                                                       
CONECT   33    7   17                                                       
CONECT   34   15   17                                                       
CONECT   35   16   36                                                       
CONECT   36   28   29   32   35                                             
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

Download
3D PDB for NP0339994 (6-(α-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol)
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SMILES for NP0339994 (6-(α-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol)
[H][C@@](COC=O)(COP(O)(=O)O[C@]1([H])[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N)OC=O
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INCHI for NP0339994 (6-(α-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol)
InChI=1S/C17H30NO17P/c18-8-10(23)9(22)7(1-19)33-17(8)34-15-13(26)11(24)12(25)14(27)16(15)35-36(28,29)32-3-6(31-5-21)2-30-4-20/h4-17,19,22-27H,1-3,18H2,(H,28,29)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15-,16-,17-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H30NO17P
Average Mass551.3910 Da
Monoisotopic Mass551.12514 Da
IUPAC Name{[(1R,2R,3S,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy}[(2R)-2,3-bis(formyloxy)propoxy]phosphinic acid
Traditional Name[(1R,2R,3S,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy(2R)-2,3-bis(formyloxy)propoxyphosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC=O)(COP(O)(=O)O[C@]1([H])[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N)OC=O
InChI Identifier
InChI=1S/C17H30NO17P/c18-8-10(23)9(22)7(1-19)33-17(8)34-15-13(26)11(24)12(25)14(27)16(15)35-36(28,29)32-3-6(31-5-21)2-30-4-20/h4-17,19,22-27H,1-3,18H2,(H,28,29)/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15-,16-,17-/m1/s1
InChI KeyKMXDCNYDSLACTP-SQVFPUTGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPteridines and derivatives  
Sub ClassPterins and derivatives  
Direct ParentPterins and derivatives  
Alternative Parents
Substituents
  • Pterin
    • 

  • Organic pyrophosphate
    • 

  • Aminopyrimidine
    • 

  • Pyrimidone
    • 

  • Secondary aliphatic/aromatic amine
    • 

  • Organic phosphoric acid derivative
    • 

  • Alkyl phosphate
    • 

  • Phosphoric acid ester
    • 

  • Pyrimidine
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Ketimine
    • 

  • Azacycle
    • 

  • Secondary amine
    • 

  • Organic oxygen compound
    • 

  • Primary amine
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Imine
    • 

  • Hydrocarbon derivative
    • 

  • Amine
    • 

  • Organic anion
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.3ALOGPS
logP-7ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)8.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area294.45 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity106.78 m³·mol⁻¹ChemAxon
Polarizability47.25 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030591  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25271591  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available