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Pharmaceutical impurity

Diisopropyl [((2R)-1-(6-Benzoylamino-9H-purin-9-yl)propan-2-yloxy)methyl]phosphonate

Diisopropyl [((2R)-1-(6-Benzoylamino-9H-purin-9-yl)propan-2-yloxy)methyl]phosphonate is listed in the pharmaceutical impurity collection under CAS 627510-49-0. Its represented structure has formula C22H30N5O5P and a calculated molecular weight of 475.49 g/mol.

2D chemical structure

O P O O N N H N O N N O ( R )

Chemical identity

Catalog name
Diisopropyl [((2R)-1-(6-Benzoylamino-9H-purin-9-yl)propan-2-yloxy)methyl]phosphonate
Common name
Not available
Chemical name
N-[9-[(2R)-2-(diisopropoxyphosphorylmethoxy)propyl]purin-6-yl]benzamide
CAS
627510-49-0
SMILES
CC(C)OP(=O)(CO[C@H](C)Cn1cnc2c(NC(=O)c3ccccc3)ncnc21)OC(C)C
InChI
InChI=1S/C22H30N5O5P/c1-15(2)31-33(29,32-16(3)4)14-30-17(5)11-27-13-25-19-20(23-12-24-21(19)27)26-22(28)18-9-7-6-8-10-18/h6-10,12-13,15-17H,11,14H2,1-5H3,(H,23,24,26,28)/t17-/m1/s1
InChIKey
YNYPHDPOKHGRSR-QGZVFWFLSA-N
Associated API
Tenofovir Disoproxil Fumarate

Record ID: A79971bdd1e87

Computed properties

C22H30N5O5P Molecular formula
475.486 g/molMolecular weight
475.1985 DaMonoisotopic exact mass
117.46 ŲTopological polar surface area
4.4843 Calculated LogP (Wildman–Crippen)
125.1807 cm³/molMolar refractivity (Wildman–Crippen)
8 countHydrogen-bond acceptors
1 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 4 8 12 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O P 0 8 16 24 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 weight475.48682.39
Calculated LogP (Wildman–Crippen)4.484384.48
Topological polar surface area117.4680.65
Hydrogen-bond acceptors887.87
Hydrogen-bond donors138.08
Rotatable bonds (strict)1191.78

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H30N5O5Pdimensionless
Molecular weight475.486g/mol
Monoisotopic exact mass475.1985Da
Topological polar surface area117.46Ų
Calculated LogP (Wildman–Crippen)4.4843dimensionless
Molar refractivity (Wildman–Crippen)125.1807cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors1count
Rotatable bonds (strict)11count
Heavy atoms33count
Heteroatoms11count
Rings3count
Aromatic rings3count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4545fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area192.7776Ų
Valence electrons178count
Radical electrons0count
Bertz complexity1,104.8218index
Balaban J1.6872index

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 Diisopropyl [((2R)-1-(6-Benzoylamino-9H-purin-9-yl)propan-2-yloxy)methyl]phosphonate

Qualification and safety assessment of Diisopropyl [((2R)-1-(6-Benzoylamino-9H-purin-9-yl)propan-2-yloxy)methyl]phosphonate

Explore toxicological qualification of Diisopropyl [((2R)-1-(6-Benzoylamino-9H-purin-9-yl)propan-2-yloxy)methyl]phosphonate and ICH M7 mutagenic impurity assessment of Diisopropyl [((2R)-1-(6-Benzoylamino-9H-purin-9-yl)propan-2-yloxy)methyl]phosphonate for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Diisopropyl [((2R)-1-(6-Benzoylamino-9H-purin-9-yl)propan-2-yloxy)methyl]phosphonate and acceptable intake and limit justification for Diisopropyl [((2R)-1-(6-Benzoylamino-9H-purin-9-yl)propan-2-yloxy)methyl]phosphonate. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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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