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Pharmaceutical impurity

Valaciclovir impurity P

Valaciclovir impurity P is listed in the pharmaceutical impurity collection under CAS 1356019-51-6. Its represented structure has formula C27H40N12O8 and a calculated molecular weight of 660.69 g/mol.

2D chemical structure

N H 2 O O O N N O H N N H N H N N N O O O N H 2 O N H N ( S ) ( S )

Chemical identity

Catalog name
Valaciclovir impurity P
Common name
Valaciclovir impurity P
Chemical name
2-[[2-[[[9-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxymethyl]-6-oxo-1H-purin-2-yl]amino]methylamino]-6-oxo-1H-purin-9-yl]methoxy]ethyl (2S)-2-amino-3-methylbutanoate
CAS
1356019-51-6
SMILES
CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(NCNc3nc4c(ncn4COCCOC(=O)[C@@H](N)C(C)C)c(=O)[nH]3)nc21
InChI
InChI=1S/C27H40N12O8/c1-14(2)16(28)24(42)46-7-5-44-12-38-10-32-18-20(38)34-26(36-22(18)40)30-9-31-27-35-21-19(23(41)37-27)33-11-39(21)13-45-6-8-47-25(43)17(29)15(3)4/h10-11,14-17H,5-9,12-13,28-29H2,1-4H3,(H2,30,34,36,40)(H2,31,35,37,41)/t16-,17-/m0/s1
InChIKey
WLNNOXICHLWLAK-IRXDYDNUSA-N
Associated API
Valaciclovir

Record ID: A37887036683a

Computed properties

C27H40N12O8 Molecular formula
660.693 g/molMolecular weight
660.3092 DaMonoisotopic exact mass
274.3 ŲTopological polar surface area
-0.9647 Calculated LogP (Wildman–Crippen)
167.8586 cm³/molMolar refractivity (Wildman–Crippen)
16 countHydrogen-bond acceptors
6 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 6 12 18 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 10 20 30 40 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 weight660.69394.07
Calculated LogP (Wildman–Crippen)-0.96477.77
Topological polar surface area274.398.14
Hydrogen-bond acceptors1698.65
Hydrogen-bond donors696.36
Rotatable bonds (strict)1898.14

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC27H40N12O8dimensionless
Molecular weight660.693g/mol
Monoisotopic exact mass660.3092Da
Topological polar surface area274.3Ų
Calculated LogP (Wildman–Crippen)-0.9647dimensionless
Molar refractivity (Wildman–Crippen)167.8586cm³/mol
Hydrogen-bond acceptors16count
Hydrogen-bond donors6count
Rotatable bonds (strict)18count
Heavy atoms47count
Heteroatoms20count
Rings4count
Aromatic rings4count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles4count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5556fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area267.0918Ų
Valence electrons256count
Radical electrons0count
Bertz complexity1,650.6939index
Balaban J1.2931index

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 Valaciclovir impurity P

Qualification and safety assessment of Valaciclovir impurity P

Explore toxicological qualification of Valaciclovir impurity P and ICH M7 mutagenic impurity assessment of Valaciclovir impurity P for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Valaciclovir impurity P and acceptable intake and limit justification for Valaciclovir impurity P. The relevant approach depends on the available evidence, exposure and duration of use.

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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