ADENOSINE MONOPHOSPHATE; MONOSODIUM, OR DISODIUM ADENYLATE

General Information

Mainterm	ADENOSINE MONOPHOSPHATE; MONOSODIUM, OR DISODIUM ADENYLATE
FEMA Number	4224
CAS Reg.No.(or other ID)	4578-31-8
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	20712
IUPAC Name	disodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
InChI	InChI=1S/C10H14N5O7P.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1
InChI Key	QGXLVXZRPRRCRP-IDIVVRGQSA-L
Canonical SMILES	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+]
Molecular Formula	C10H12N5Na2O7P
Wikipedia	adenosine phosphate disodium

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	391.187
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	3
Complexity	469.0
CACTVS Substructure Key Fingerprint	A A A D c c B z u D I A A A A A A A A A A A A A A A A A A W J A A A A s A A A A A A A A A F g B + A A A H g A Q C C A A C B z h l w Y F 8 L 9 M F x C g Q Q Z h Z I C A g C 0 R E K A B U C A o V B C D W A J A y E A e R A g P A A L T A C D w M A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	192.0
Monoisotopic Mass	391.027
Exact Mass	391.027
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Nucleosides, nucleotides, and analogues
Class	Purine nucleotides
Subclass	Purine ribonucleotides
Intermediate Tree Nodes	Not available
Direct Parent	Purine ribonucleoside monophosphates
Alternative Parents	Organopnictogen compounds Pentose phosphates N-substituted imidazoles Monosaccharide phosphates Imidolactams Aminopyrimidines and derivatives Glycosylamines Primary amines Hydrocarbon derivatives Organic oxides Organic zwitterions Organic sodium salts 1,2-diols Alkyl phosphates 6-aminopurines Oxacyclic compounds Tetrahydrofurans Secondary alcohols Azacyclic compounds Heteroaromatic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Purine ribonucleoside monophosphate - Pentose-5-phosphate - Pentose phosphate - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Pentose monosaccharide - Monosaccharide phosphate - Imidazopyrimidine - Purine - Aminopyrimidine - Phosphoric acid ester - Monosaccharide - Pyrimidine - Alkyl phosphate - Organic phosphoric acid derivative - N-substituted imidazole - Imidolactam - Tetrahydrofuran - Heteroaromatic compound - Imidazole - Azole - Secondary alcohol - 1,2-diol - Oxacycle - Azacycle - Organic alkali metal salt - Organoheterocyclic compound - Organic salt - Amine - Organic sodium salt - Alcohol - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

From ClassyFire