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

C22H21N5O4 — CID 11144253

IUPAC(2R,3R,4S,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@@H]1O[C@@H](n2nc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H21N5O4/c28-11-15-18(29)19(30)22(31-15)27-21-16(17(26-27)13-7-3-1-4-8-13)20(23-12-24-21)25-14-9-5-2-6-10-14/h1-10,12,15,18-19,22,28-30H,11H2,(H,23,24,25)/t15-,18+,19+,22+/m0/s1
InChIKeyBBPPPQFKQHQFSL-DJZBOODTSA-N
MW419.44 g/mol
LogP1.85
Rot. Bonds5

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

(2R,3R,4S,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11144253) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID11144253
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name(2R,3R,4S,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@@H]1O[C@@H](n2nc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H21N5O4/c28-11-15-18(29)19(30)22(31-15)27-21-16(17(26-27)13-7-3-1-4-8-13)20(23-12-24-21)25-14-9-5-2-6-10-14/h1-10,12,15,18-19,22,28-30H,11H2,(H,23,24,25)/t15-,18+,19+,22+/m0/s1
InChIKeyBBPPPQFKQHQFSL-DJZBOODTSA-N
XLogP1.85
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 11144253) is (2R,3R,4S,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@@H]1O[C@@H](n2nc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BBPPPQFKQHQFSL-DJZBOODTSA-N. The full InChI is InChI=1S/C22H21N5O4/c28-11-15-18(29)19(30)22(31-15)27-21-16(17(26-27)13-7-3-1-4-8-13)20(23-12-24-21)25-14-9-5-2-6-10-14/h1-10,12,15,18-19,22,28-30H,11H2,(H,23,24,25)/t15-,18+,19+,22+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 419.44 g/mol, XLogP of 1.85, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11144253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).