Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110134
Identification
Name: 5-amino-6-(5-phospho-D-ribosylamino)uracil
Description:Not Available
Structure
Thumb
Synonyms:
  • 5-amino-6-(ribosylamino)-2,4-(1H,3H)-pyrimidinedione 5'-phosphate
  • 5-amino-6-(5'-phosphoribosylamino)uracil
Chemical Formula: C9H13N4O9P
Average Molecular Weight: 354.0576646112
Monoisotopic Molecular Weight: 354.0576646112
InChI Key: LZEXYCAGPMYXLX-UMMCILCDSA-L
InChI: InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2/t2-,4-,5-,8-/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C(OP(=O)([O-])[O-])C2(OC(NC1(=C(N)C(=O)NC(=O)N1))C(O)C(O)2)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct Parent Pentose phosphates
Alternative Parents
Substituents
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Aminopyrimidine
  • Pyrimidone
  • Secondary aliphatic/aromatic amine
  • Hydropyrimidine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Alkyl phosphate
  • Heteroaromatic compound
  • Vinylogous amide
  • Tetrahydrofuran
  • Urea
  • Secondary alcohol
  • Lactam
  • 1,2-diol
  • Secondary amine
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Alcohol
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic anion
  • Aromatic heteromonocyclic compound
Molecular Framework Aromatic heteromonocyclic compounds
External Descriptors
  • a small molecule (CPD-602)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass352.1949ChemAxon
logP-1.8561ChemAxon
H-bond acceptors13ChemAxon
H-bond donors6ChemAxon
Rotatable bonds5ChemAxon
PSA235.6900ChemAxon
RO5 violations2ChemAxon
RO3 violations5ChemAxon
Refractivity70.9236ChemAxon
Atoms36ChemAxon
Rings2ChemAxon
Heavy atoms23ChemAxon
Hydrogen atoms13ChemAxon
Heteroatoms14ChemAxon
N/O atoms13ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers4ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers4ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
PseudoCycCPD-602