API & reference standards

Pentostatin

Pentostatin is listed in the API and reference-standard collection under CAS 53910-25-1. Its represented structure has formula C11H16N4O4 and a calculated molecular weight of 268.27 g/mol.

2D chemical structure

Chemical identity

Catalog name: Pentostatin
Common name: Pentostatin
Chemical name: (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-d][1,3]diazepin-8-ol
CAS: 53910-25-1
SMILES: OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O
InChI: InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
InChIKey: FPVKHBSQESCIEP-JQCXWYLXSA-N
Associated API: Pentostatin

Record ID: Af7cce1f972fb

Computed properties

C11H16N4O4 Molecular formula

268.273 g/molMolecular weight

268.1172 DaMonoisotopic exact mass

112.13 Å²Topological polar surface area

-1.1798 Calculated LogP (Wildman–Crippen)

64.9611 cm³/molMolar refractivity (Wildman–Crippen)

7 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

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	268.273	34.66
Calculated LogP (Wildman–Crippen)	-1.1798	6.72
Topological polar surface area	112.13	78.37
Hydrogen-bond acceptors	7	83.12
Hydrogen-bond donors	4	89.70
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C11H16N4O4	dimensionless
Molecular weight	268.273	g/mol
Monoisotopic exact mass	268.1172	Da
Topological polar surface area	112.13	Å²
Calculated LogP (Wildman–Crippen)	-1.1798	dimensionless
Molar refractivity (Wildman–Crippen)	64.9611	cm³/mol
Hydrogen-bond acceptors	7	count
Hydrogen-bond donors	4	count
Rotatable bonds (strict)	2	count
Heavy atoms	19	count
Heteroatoms	8	count
Rings	3	count
Aromatic rings	1	count
Aliphatic rings	2	count
Saturated rings	1	count
Aromatic heterocycles	1	count
Aliphatic heterocycles	2	count
Saturated heterocycles	1	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.6364	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	4	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	108.9195	Å²
Valence electrons	104	count
Radical electrons	0	count
Bertz complexity	489.0398	index
Balaban J	1.9045	index

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 Pentostatin

PDE, HBEL and impurity assessment for Pentostatin

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

For pharmaceutical development, explore prediction of degradation products of Pentostatin and qualification of impurities related to Pentostatin.

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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