(2R,3S,4R,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol

C22H20ClN5O3 — CID 57074078

IUPAC(2R,3S,4R,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@H](n2nc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)O[C@@H]1CCl
InChIInChI=1S/C22H20ClN5O3/c23-11-15-18(29)19(30)22(31-15)28-21-16(17(27-28)13-7-3-1-4-8-13)20(24-12-25-21)26-14-9-5-2-6-10-14/h1-10,12,15,18-19,22,29-30H,11H2,(H,24,25,26)/t15-,18+,19+,22-/m1/s1
InChIKeyDDKSMBKYIUGXLD-JHGBEIFQSA-N
MW437.89 g/mol
LogP3.09
Rot. Bonds5

About (2R,3S,4R,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol

(2R,3S,4R,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol (PubChem CID 57074078) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol
PubChem CID57074078
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name(2R,3S,4R,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@H](n2nc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)O[C@@H]1CCl
InChIInChI=1S/C22H20ClN5O3/c23-11-15-18(29)19(30)22(31-15)28-21-16(17(27-28)13-7-3-1-4-8-13)20(24-12-25-21)26-14-9-5-2-6-10-14/h1-10,12,15,18-19,22,29-30H,11H2,(H,24,25,26)/t15-,18+,19+,22-/m1/s1
InChIKeyDDKSMBKYIUGXLD-JHGBEIFQSA-N
XLogP3.09
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[[1-[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile
CID 57226005
(2R,3R,4S,5S)-2-[4-anilino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol
CID 67639634
(2R,3S,4R,5R)-2-[4-(4-fluoroanilino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57167769
(2R,3R,4S,5S)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(fluoromethyl)oxolane-3,4-diol
CID 57301565
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(3R,4S,5S)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 46876059
(2R,3R,4S,5R)-2-methyl-5-(4-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol
CID 57308566
(2R,3R,4S,5R)-2-[4-anilino-5-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57123360
(2R,3R,4S,5R)-2-[4-anilino-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
CID 57225577
(2R,3R,4S,5S)-2-[4-[4-[2-(dimethylamino)ethyl]anilino]-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 18664751
(2R,3R,4S,5R)-2-[4-(1H-imidazol-2-ylamino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol
CID 57254728
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol
CID 101388306

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol (CID 57074078) is (2R,3S,4R,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@H](n2nc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)O[C@@H]1CCl.
What is the InChIKey of (2R,3S,4R,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol?
The InChIKey is DDKSMBKYIUGXLD-JHGBEIFQSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c23-11-15-18(29)19(30)22(31-15)28-21-16(17(27-28)13-7-3-1-4-8-13)20(24-12-25-21)26-14-9-5-2-6-10-14/h1-10,12,15,18-19,22,29-30H,11H2,(H,24,25,26)/t15-,18+,19+,22-/m1/s1.
What are the key properties of (2R,3S,4R,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol?
(2R,3S,4R,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol has a molecular weight of 437.89 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol is sourced from PubChem (CID 57074078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).