ChemFOnt: Showing chemical card for Cytidine 3'-monophosphate (CFc000220575)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:39:46 UTC

Chemfont ID

CFc000220575

Molecule Identification

Common Name

Cytidine 3'-monophosphate

Definition

Cytidine 3'-monophosphate (3'-CMP), also known as 3'-cytidylic acid or 3'-cytidylate, 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. Cytidine 3'-monophosphate has been identified in the human placenta (PMID: 32033212 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3'-Cytidylic acid	ChEBI
Cytidine 3'-phosphate	ChEBI
CYTIDINE-3'-monophosphATE	ChEBI
3'-Cytidylate	Generator
Cytidine 3'-phosphoric acid	Generator
CYTIDINE-3'-monophosphoric acid	Generator
Cytidine 3'-monophosphoric acid	Generator
CMP	HMDB
monoPhosphate, cytidine	HMDB
Acid, cytidylic	HMDB
Cytidylic acid	HMDB
3' CMP	HMDB
Cytidine monophosphate	HMDB
3'-CMP	HMDB
3'-Cytidinephosphoric acid	HMDB
3'-Cytosylic acid	HMDB
3’-CMP	HMDB
3’-cytidinephosphoric acid	HMDB
3’-cytosylic acid	HMDB
Cytidine 3’-monophosphate	HMDB
Ribocytidine 3'-monophosphate	HMDB
Ribocytidine 3’-monophosphate	HMDB
Cytidine 3'-monophosphate	ChEBI

Chemical Formula

C₉H₁₄N₃O₈P

Average Molecular Weight

323.1965

Monoisotopic Molecular Weight

323.051850951

IUPAC Name

{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

84-52-6

SMILES

NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O

InChI Identifier

InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

InChI Key

UOOOPKANIPLQPU-XVFCMESISA-N

Chemical Taxonomy

Description

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 Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Hydroxypyrimidine
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Primary alcohol
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

cytidine 3'-phosphate (CHEBI:53013 )
pyrimidine ribonucleoside 3'-monophosphate (CHEBI:53013 )

Functional Ontology

Not Available

Placenta (HMDB: HMDB0240312)

Excreta

Biofluid or Excreta

Feces (PMID: 29808030)

Source

Exogenous

Exogenous (HMDB: HMDB0240312)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	17.6 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	0.92	ChemAxon
pKa (Strongest Basic)	-0.18	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	175.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	65.42 m³·mol⁻¹	ChemAxon
Polarizability	27.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon