ChemFOnt: Showing chemical card for 2'-deoxycytidine 3'-monophosphate (CFc000042957)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:45 UTC

Chemfont ID

CFc000042957

Molecule Identification

Common Name

2'-deoxycytidine 3'-monophosphate

Definition

2'-deoxycytidine 3'-monophosphate is classified as a member of the Ribonucleoside 3'-phosphates. Ribonucleoside 3'-phosphates are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. 2'-deoxycytidine 3'-monophosphate is considered to be soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2'-Deoxycytidine 3'-monophosphoric acid	Generator
{[5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonate	Generator

Chemical Formula

C₉H₁₄N₃O₇P

Average Molecular Weight

307.199

Monoisotopic Molecular Weight

307.056936801

IUPAC Name

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

Traditional Name

[5-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(CC1OP(O)(O)=O)N1C=CC(=N)N=C1O

InChI Identifier

InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(6(4-13)18-8)19-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)

InChI Key

FVSAHFFHPOLBLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ribonucleoside 3'-phosphates. These are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Ribonucleoside 3'-phosphates

Sub Class

Not Available

Direct Parent

Ribonucleoside 3'-phosphates

Alternative Parents

Substituents

Ribonucleoside 3'-phosphate
Aminopyrimidine
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Primary aromatic amine
Pyrimidine
Alkyl phosphate
Imidolactam
Oxolane
Heteroaromatic compound
Oxacycle
Azacycle
Organoheterocyclic compound
Amine
Hydrocarbon derivative
Primary amine
Primary alcohol
Organic oxide
Alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062545)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.39 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2.1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.96	ChemAxon
pKa (Strongest Basic)	2.49	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	75.32 m³·mol⁻¹	ChemAxon
Polarizability	26.28 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

External Links

HMDB ID

HMDB0062545

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3274948

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2'-deoxycytidine 3'-monophosphate (CFc000042957)

MOL for CFc000042957 (2'-deoxycytidine 3'-monophosphate)

3D MOL for CFc000042957 (2'-deoxycytidine 3'-monophosphate)

3D SDF for CFc000042957 (2'-deoxycytidine 3'-monophosphate)

3D-SDF for CFc000042957 (2'-deoxycytidine 3'-monophosphate)

PDB for CFc000042957 (2'-deoxycytidine 3'-monophosphate)

3D PDB for CFc000042957 (2'-deoxycytidine 3'-monophosphate)

SMILES for CFc000042957 (2'-deoxycytidine 3'-monophosphate)

INCHI for CFc000042957 (2'-deoxycytidine 3'-monophosphate)

Structure for CFc000042957 (2'-deoxycytidine 3'-monophosphate)

3D Structure for CFc000042957 (2'-deoxycytidine 3'-monophosphate)