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

C15H15N3O4S — CID 44626758

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ccc3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H15N3O4S/c19-5-10-12(20)13(21)15(22-10)18-3-1-9-11(8-2-4-23-6-8)16-7-17-14(9)18/h1-4,6-7,10,12-13,15,19-21H,5H2/t10-,12-,13-,15-/m1/s1
InChIKeyUQNHIEXLMLLPLM-BPGGGUHBSA-N
MW333.37 g/mol
LogP0.77
Rot. Bonds3

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 44626758) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID44626758
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ccc3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H15N3O4S/c19-5-10-12(20)13(21)15(22-10)18-3-1-9-11(8-2-4-23-6-8)16-7-17-14(9)18/h1-4,6-7,10,12-13,15,19-21H,5H2/t10-,12-,13-,15-/m1/s1
InChIKeyUQNHIEXLMLLPLM-BPGGGUHBSA-N
XLogP0.77
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-thiophen-3-ylpyrrolo[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-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 44626758) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2ccc3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is UQNHIEXLMLLPLM-BPGGGUHBSA-N. The full InChI is InChI=1S/C15H15N3O4S/c19-5-10-12(20)13(21)15(22-10)18-3-1-9-11(8-2-4-23-6-8)16-7-17-14(9)18/h1-4,6-7,10,12-13,15,19-21H,5H2/t10-,12-,13-,15-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 333.37 g/mol, XLogP of 0.77, 3 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-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 44626758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).