ContaminantDB: 2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 07:10:16 UTC

Update Date

2016-11-09 01:21:25 UTC

Accession Number

CHEM036038

Identification

Common Name

2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(5'-Phosphoribosyl)-N-formylglycinamidine	HMDB
1-Deoxy-1-[2-(formamido)acetimidamido]-D-ribofuranose 5-(dihydrogen phosphate)	HMDB
2-(Formamido)-N(1)-(5'-phosphoribosyl)acetamidine	HMDB
2-(Formamido)-N(1)-(5-phospho-D-ribosyl)acetamidine	HMDB
2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine	HMDB
5'-Phosphoribosyl-N-formylglycinamidine	HMDB
5'-Phosphoribosylformylglycinamidine	HMDB
FGAM	HMDB
N-[2-(Formamido)ethanimidoyl]-5-O-phosphono-D-ribofuranosylamine	HMDB
[(2R,3S,4R,5R)-5-[(1-Amino-2-formamido-ethylidene)amino]-3,4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid	HMDB

Chemical Formula

C₆H₁₂N₃O₈P

Average Molecular Mass

285.149 g/mol

Monoisotopic Mass

285.036 g/mol

CAS Registry Number

6157-85-3

IUPAC Name

{[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(formamidomethanimidoyl)amino]oxolan-2-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(formamidomethanimidoyl)amino]oxolan-2-yl]oxyphosphonic acid

SMILES

O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)O[C@H]1NC(=N)NC=O

InChI Identifier

InChI=1S/C6H12N3O8P/c7-6(8-1-10)9-4-2(11)3(12)5(16-4)17-18(13,14)15/h1-5,11-12H,(H2,13,14,15)(H3,7,8,9,10)/t2-,3+,4-,5-/m1/s1

InChI Key

OKXISSDNJVDCJE-KKQCNMDGSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentoses

Alternative Parents

Substituents

Pentose monosaccharide
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Tetrahydrofuran
1,2-diol
Guanidine
Secondary alcohol
Oxacycle
Carboximidamide
Carboxylic acid derivative
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	7.66 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-3.1	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.12	ChemAxon
pKa (Strongest Basic)	5.26	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	181.43 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	63.23 m³·mol⁻¹	ChemAxon
Polarizability	22.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9420000000-66c2fbdfe6543975b34e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0002-9211100000-8c192eb0e668267ee507	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ks-9420000000-b3bc27be13e2ee2c7aca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000b-9000000000-28deb081791dc8ddc223	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01pa-9200000000-a89165bc086324c40cbd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-005i-9320000000-a01fae3be380b9cd9664	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002o-9000000000-a3f0b5f30c3340cc16d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-0a0a81a42aac5cb4abcb	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum