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API & reference standards

2-Cl-IB-MECA

2-Cl-IB-MECA is listed in the API and reference-standard collection under CAS 163042-96-4. Its represented structure has formula C18H18ClIN6O4 and a calculated molecular weight of 544.74 g/mol.

2D chemical structure

N H O O N N N H I N C l N H O O H ( S ) ( R ) ( R ) ( S )

Chemical identity

Catalog name
2-Cl-IB-MECA
Common name
2-Cl-IB-MECA
Chemical name
(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CAS
163042-96-4
SMILES
CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChI
InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
InChIKey
IPSYPUKKXMNCNQ-PFHKOEEOSA-N
Associated API
2-Cl-IB-MECA

Record ID: Ae9c87db5be73

Computed properties

C18H18ClIN6O4 Molecular formula
544.737 g/molMolecular weight
544.0123 DaMonoisotopic exact mass
134.42 ŲTopological polar surface area
1.0616 Calculated LogP (Wildman–Crippen)
116.809 cm³/molMolar refractivity (Wildman–Crippen)
8 countHydrogen-bond acceptors
4 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 3 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H I N O 0 4 8 12 16 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight544.73788.84
Calculated LogP (Wildman–Crippen)1.061626.20
Topological polar surface area134.4285.93
Hydrogen-bond acceptors887.87
Hydrogen-bond donors489.70
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC18H18ClIN6O4dimensionless
Molecular weight544.737g/mol
Monoisotopic exact mass544.0123Da
Topological polar surface area134.42Ų
Calculated LogP (Wildman–Crippen)1.0616dimensionless
Molar refractivity (Wildman–Crippen)116.809cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors4count
Rotatable bonds (strict)5count
Heavy atoms30count
Heteroatoms12count
Rings4count
Aromatic rings3count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles2count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters4count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area189.3254Ų
Valence electrons158count
Radical electrons0count
Bertz complexity1,095.7239index
Balaban J1.6447index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for 2-Cl-IB-MECA

PDE, HBEL and impurity assessment for 2-Cl-IB-MECA

For a substance-specific assessment, request a PDE report for 2-Cl-IB-MECA or explore HBEL derivation for 2-Cl-IB-MECA. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of 2-Cl-IB-MECA and qualification of impurities related to 2-Cl-IB-MECA.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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