(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

C18H19N3O5 — CID 44626660

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCOc1ccc(-c2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H19N3O5/c1-25-11-4-2-10(3-5-11)14-12-6-7-21(17(12)20-9-19-14)18-16(24)15(23)13(8-22)26-18/h2-7,9,13,15-16,18,22-24H,8H2,1H3/t13-,15-,16-,18-/m1/s1
InChIKeyNQPAFAJIFFHQTF-GFOCRRMGSA-N
MW357.37 g/mol
LogP0.72
Rot. Bonds4

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 44626660) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID44626660
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCOc1ccc(-c2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H19N3O5/c1-25-11-4-2-10(3-5-11)14-12-6-7-21(17(12)20-9-19-14)18-16(24)15(23)13(8-22)26-18/h2-7,9,13,15-16,18,22-24H,8H2,1H3/t13-,15-,16-,18-/m1/s1
InChIKeyNQPAFAJIFFHQTF-GFOCRRMGSA-N
XLogP0.72
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 44626660) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is COc1ccc(-c2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is NQPAFAJIFFHQTF-GFOCRRMGSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-25-11-4-2-10(3-5-11)14-12-6-7-21(17(12)20-9-19-14)18-16(24)15(23)13(8-22)26-18/h2-7,9,13,15-16,18,22-24H,8H2,1H3/t13-,15-,16-,18-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 357.37 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 44626660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).