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Showing NP-Card for CDP-N-methylethanolamine (NP0339883)

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Record Information
Version2.0
Created at2024-09-12 00:02:05 UTC
Updated at2024-09-12 00:02:06 UTC
NP-MRD IDNP0339883
Secondary Accession NumbersNone
Natural Product Identification
Common NameCDP-N-methylethanolamine
Description Based on a literature review very few articles have been published on CDP-N-methylethanolamine.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339883 (CDP-N-methylethanolamine)


  Mrv2104 05272302342D          

 29 30  0  0  0  0            999 V2000
    0.0834   -7.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -7.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -7.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -7.4378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -8.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -6.7234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7745   -7.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889   -7.4378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014   -8.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764   -6.7234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2034   -7.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -7.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323   -7.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860   -7.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9381   -6.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256   -6.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8611   -5.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186   -6.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055   -5.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585   -6.8340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0941   -7.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9146   -7.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3995   -7.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2200   -7.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0639   -6.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2435   -6.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9079   -5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979   -7.4378    0.0000 N   0  3  0  0  0  2  0  0  0  0  0  0
    1.5124   -7.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 26  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  3   6  -1  10  -1  28   1
M  END
Download

3D MOL for NP0339883 (CDP-N-methylethanolamine)

Download
3D SDF for NP0339883 (CDP-N-methylethanolamine)

  Mrv2104 05272302342D          

 29 30  0  0  0  0            999 V2000
    0.0834   -7.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -7.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -7.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -7.4378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -8.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -6.7234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7745   -7.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889   -7.4378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014   -8.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764   -6.7234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2034   -7.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9179   -7.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323   -7.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860   -7.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9381   -6.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256   -6.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8611   -5.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186   -6.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055   -5.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585   -6.8340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0941   -7.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9146   -7.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3995   -7.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2200   -7.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0639   -6.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2435   -6.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9079   -5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979   -7.4378    0.0000 N   0  3  0  0  0  2  0  0  0  0  0  0
    1.5124   -7.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 26  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  3   6  -1  10  -1  28   1
M  END
> <DATABASE_ID>
NP0339883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[N+]CCOP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1/C12H21N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/q+1/p-2

> <INCHI_KEY>
GWHZSYQFQFYTRU-UHFFFAOYNA-L

> <FORMULA>
C12H19N4O11P2

> <MOLECULAR_WEIGHT>
457.249

> <EXACT_MASS>
457.053105024

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.33122534004636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylazaniumyl)ethyl ({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <JCHEM_LOGP>
-3.884921581104786

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1900128829927006

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8089518329264176

> <JCHEM_PKA_STRONGEST_BASIC>
4.337266628491064

> <JCHEM_POLAR_SURFACE_AREA>
225.55999999999997

> <JCHEM_REFRACTIVITY>
90.6539

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylammonio)ethyl {[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339883 (CDP-N-methylethanolamine)
Download
PDB for NP0339883 (CDP-N-methylethanolamine)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       0.156 -13.114   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.178 -13.884   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.512 -13.114   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0      -3.845 -13.884   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      -3.075 -15.218   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -4.615 -12.550   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0      -5.179 -14.654   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      -6.513 -13.884   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      -7.283 -15.218   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -5.743 -12.550   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0      -7.846 -13.114   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.180 -13.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.514 -13.114   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -11.921 -13.740   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -12.951 -12.596   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.181 -11.262   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -12.807  -9.855   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.675 -11.582   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.530 -10.552   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0     -14.483 -12.757   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0     -15.109 -14.164   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.641 -14.325   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.546 -13.079   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0     -19.077 -13.240   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0     -16.919 -11.672   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0     -15.388 -11.511   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -14.761 -10.104   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       1.489 -13.884   0.000  0.00  0.00           N+1
HETATM   29  C   UNK     0       2.823 -13.114   0.000  0.00  0.00           C+0
CONECT    1    2   28                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   13                                                  
CONECT   19   18                                                            
CONECT   20   15   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   20                                                  
CONECT   27   26                                                            
CONECT   28    1   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

Download
3D PDB for NP0339883 (CDP-N-methylethanolamine)
Download
SMILES for NP0339883 (CDP-N-methylethanolamine)
C[N+]CCOP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O
Download
INCHI for NP0339883 (CDP-N-methylethanolamine)
InChI=1/C12H21N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/q+1/p-2
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H19N4O11P2
Average Mass457.2490 Da
Monoisotopic Mass457.05311 Da
IUPAC Name2-(methylazaniumyl)ethyl ({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate
Traditional Name2-(methylammonio)ethyl {[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate
CAS Registry NumberNot Available
SMILES
C[N+]CCOP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O
InChI Identifier
InChI=1/C12H21N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/q+1/p-2
InChI KeyGWHZSYQFQFYTRU-UHFFFAOYNA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-3.9ChemAxon
pKa (Strongest Acidic)1.81ChemAxon
pKa (Strongest Basic)4.34ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area225.56 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity90.65 m³·mol⁻¹ChemAxon
Polarizability38.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available