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Showing NP-Card for Urea phosphate salt (NP0338085)

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Record Information
Version2.0
Created at2024-09-11 13:46:15 UTC
Updated at2024-09-11 13:46:15 UTC
NP-MRD IDNP0338085
Secondary Accession NumbersNone
Natural Product Identification
Common NameUrea phosphate salt
DescriptionUrea phosphate salt belongs to the class of organic compounds known as organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof. Urea phosphate salt is a moderately acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338085 (Urea phosphate salt)


  Mrv0541 02241219402D          

  9  7  0  0  0  0            999 V2000
   -1.1546    0.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    1.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -0.8246    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    0.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -0.8246    0.0000 O   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
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
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3D MOL for NP0338085 (Urea phosphate salt)

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3D SDF for NP0338085 (Urea phosphate salt)

  Mrv0541 02241219402D          

  9  7  0  0  0  0            999 V2000
   -1.1546    0.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    1.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -0.8246    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    0.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -0.8246    0.0000 O   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
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338085

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(N)=O.OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH4N2O.H3O4P/c2-1(3)4;1-5(2,3)4/h(H4,2,3,4);(H3,1,2,3,4)

> <INCHI_KEY>
DZHMRSPXDUUJER-UHFFFAOYSA-N

> <FORMULA>
CH7N2O5P

> <MOLECULAR_WEIGHT>
158.0504

> <EXACT_MASS>
158.009257856

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.80812731842249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phosphoric acid; urea

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181292

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
14.651900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
phosphoric acid; urea

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338085 (Urea phosphate salt)
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PDB for NP0338085 (Urea phosphate salt)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -2.155   0.769   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.155   2.309   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.541   3.079   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      -0.923   3.079   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.307  -1.539   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0       1.847  -1.539   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       1.847   0.155   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.847  -3.079   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.541  -1.539   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    6                                                            
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   14    0
END

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3D PDB for NP0338085 (Urea phosphate salt)
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SMILES for NP0338085 (Urea phosphate salt)
NC(N)=O.OP(O)(O)=O
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INCHI for NP0338085 (Urea phosphate salt)
InChI=1S/CH4N2O.H3O4P/c2-1(3)4;1-5(2,3)4/h(H4,2,3,4);(H3,1,2,3,4)
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Synonyms
ValueSource
Urea phosphoric acid saltGenerator
CalmurilMeSH
Lactic acid, urea drug combinationMeSH
ACO hud ab lactic acid, urea drug combinationMeSH
Lactic acid - urea drugMeSH
Chemical FormulaCH7N2O5P
Average Mass158.0504 Da
Monoisotopic Mass158.00926 Da
IUPAC Namephosphoric acid; urea
Traditional Namephosphoric acid; urea
CAS Registry NumberNot Available
SMILES
NC(N)=O.OP(O)(O)=O
InChI Identifier
InChI=1S/CH4N2O.H3O4P/c2-1(3)4;1-5(2,3)4/h(H4,2,3,4);(H3,1,2,3,4)
InChI KeyDZHMRSPXDUUJER-UHFFFAOYSA-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 organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic phosphoric acids and derivatives  
Sub ClassNot Available
Direct ParentOrganic phosphoric acids and derivatives  
Alternative Parents
Substituents
  • Organic phosphoric acid derivative
    • 

  • Urea
    • 

  • Carbonic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-1ChemAxon
pKa (Strongest Acidic)1.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.65 m³·mol⁻¹ChemAxon
Polarizability5.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040574  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020352  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20994  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available