aminocarbonyl dihydrogen phosphate

ID: ALA369105

Cas Number: 590-55-6

PubChem CID: 278

Max Phase: Preclinical

Molecular Formula: CH4NO5P

Molecular Weight: 141.02

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Aminocarbonyl Dihydrogen Phosphate | Carbamoyl phosphate|phosphono carbamate|carbamoylphosphate|590-55-6|CARBAMYL PHOSPHATE|carbamoyl-P|aminocarbonyl dihydrogen phosphate|(carbamoyloxy)phosphonic acid|monocarbamoyl phosphate|PHOSPHORIC ACID MONO(FORMAMIDE)ESTER|GC5KZW01Q3|carbamoyl dihydrogen phosphate|CHEMBL369105|carbamic phosphoric monoanhydride|CHEBI:17672|Carbamic acid, monoanhydride with phosphoric acid|carbamyl-phosphate|carbamoyl-phosphate|carbamoyl phosphoric acid|UNII-GC5KZW01Q3|SCHEMBShow More⌵

Synonyms from Alternative Forms(1): Carbamoyl Phosphate Di Sodium

Canonical SMILES:  NC(=O)OP(=O)(O)O

Standard InChI:  InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)

Standard InChI Key:  FFQKYPRQEYGKAF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.2458    0.2333    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   -0.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    0.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458    1.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    0.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917   -0.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  1  1  0
  5  1  1  0
  6  1  2  0
  7  3  2  0
  8  3  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA369105

   AMINOCARBONYL DIHYDROGEN PHOSPHATE

2. Alternative Forms:

   

   ALA369105

   Carbamyl phosphate disodium salt

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 141.02

Molecular Weight (Monoisotopic): 140.9827

AlogP: -0.83

#Rotatable Bonds: 1

Polar Surface Area: 109.85

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.10

CX Basic pKa: ┄

CX LogP: -1.21

CX LogD: -4.85

Aromatic Rings: ┄

Heavy Atoms: 8

QED Weighted: 0.41

Np Likeness Score: 0.74

References

1. Winum JY, Innocenti A, Gagnard V, Montero JL, Scozzafava A, Vullo D, Supuran CT..  (2005)  Carbonic anhydrase inhibitors. Interaction of isozymes I, II, IV, V, and IX with organic phosphates and phosphonates.,  15  (6): [PMID:15745821] [10.1016/j.bmcl.2005.01.049]

Source

Source(1):

• Scientific Literature