(2R,3R,4R)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C22H20N4O3 — CID 11668212

IUPAC(2R,3R,4R)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CO[C@H]1n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc21
InChIInChI=1S/C22H20N4O3/c27-17-12-29-22(19(17)28)26-11-16(14-7-3-1-4-8-14)18-20(23-13-24-21(18)26)25-15-9-5-2-6-10-15/h1-11,13,17,19,22,27-28H,12H2,(H,23,24,25)/t17-,19-,22-/m1/s1
InChIKeySDZMSNFGAHMREZ-SFGWALBWSA-N
MW388.43 g/mol
LogP3.09
Rot. Bonds4

About (2R,3R,4R)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2R,3R,4R)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 11668212) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (2R,3R,4R)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID11668212
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name(2R,3R,4R)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CO[C@H]1n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc21
InChIInChI=1S/C22H20N4O3/c27-17-12-29-22(19(17)28)26-11-16(14-7-3-1-4-8-14)18-20(23-13-24-21(18)26)25-15-9-5-2-6-10-15/h1-11,13,17,19,22,27-28H,12H2,(H,23,24,25)/t17-,19-,22-/m1/s1
InChIKeySDZMSNFGAHMREZ-SFGWALBWSA-N
XLogP3.09
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 11668212) is (2R,3R,4R)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is O[C@@H]1[C@H](O)CO[C@H]1n1cc(-c2ccccc2)c2c(Nc3ccccc3)ncnc21.
What is the InChIKey of (2R,3R,4R)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is SDZMSNFGAHMREZ-SFGWALBWSA-N. The full InChI is InChI=1S/C22H20N4O3/c27-17-12-29-22(19(17)28)26-11-16(14-7-3-1-4-8-14)18-20(23-13-24-21(18)26)25-15-9-5-2-6-10-15/h1-11,13,17,19,22,27-28H,12H2,(H,23,24,25)/t17-,19-,22-/m1/s1.
What are the key properties of (2R,3R,4R)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3R,4R)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 388.43 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 11668212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).