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

C24H24N4O4 — CID 175677591

IUPAC(2S,3S,4R,5R)-5-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol
SMILESC[C@@]1(CO)O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H24N4O4/c1-24(13-29)20(31)19(30)23(32-24)28-12-17(15-8-4-2-5-9-15)18-21(25-14-26-22(18)28)27-16-10-6-3-7-11-16/h2-12,14,19-20,23,29-31H,13H2,1H3,(H,25,26,27)/t19-,20+,23-,24+/m1/s1
InChIKeyRITFXKFGZPWVPL-JDBUVZGPSA-N
MW432.48 g/mol
LogP2.84
Rot. Bonds5

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

(2S,3S,4R,5R)-5-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol (PubChem CID 175677591) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol
PubChem CID175677591
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name(2S,3S,4R,5R)-5-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol
SMILESC[C@@]1(CO)O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H24N4O4/c1-24(13-29)20(31)19(30)23(32-24)28-12-17(15-8-4-2-5-9-15)18-21(25-14-26-22(18)28)27-16-10-6-3-7-11-16/h2-12,14,19-20,23,29-31H,13H2,1H3,(H,25,26,27)/t19-,20+,23-,24+/m1/s1
InChIKeyRITFXKFGZPWVPL-JDBUVZGPSA-N
XLogP2.84
TPSA112.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4R,5R)-5-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-5-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol (CID 175677591) is (2S,3S,4R,5R)-5-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-5-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-5-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol is C[C@@]1(CO)O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol?
The InChIKey is RITFXKFGZPWVPL-JDBUVZGPSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-24(13-29)20(31)19(30)23(32-24)28-12-17(15-8-4-2-5-9-15)18-21(25-14-26-22(18)28)27-16-10-6-3-7-11-16/h2-12,14,19-20,23,29-31H,13H2,1H3,(H,25,26,27)/t19-,20+,23-,24+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol?
(2S,3S,4R,5R)-5-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol has a molecular weight of 432.48 g/mol, XLogP of 2.84, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-(4-anilino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol is sourced from PubChem (CID 175677591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).