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

C15H14ClN3O4S — CID 44626852

IUPAC(2R,3R,4S,5R)-2-(5-chloro-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cc(Cl)c3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H14ClN3O4S/c16-7-4-19(15-13(22)12(21)8(5-20)23-15)14-10(7)11(17-6-18-14)9-2-1-3-24-9/h1-4,6,8,12-13,15,20-22H,5H2/t8-,12-,13-,15-/m1/s1
InChIKeyMHXRIGWUBLQBSC-AXTGTSHSSA-N
MW367.81 g/mol
LogP1.42
Rot. Bonds3

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

(2R,3R,4S,5R)-2-(5-chloro-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 44626852) has the molecular formula C15H14ClN3O4S and a molecular weight of 367.81 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(5-chloro-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(5-chloro-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID44626852
Molecular FormulaC15H14ClN3O4S
Molecular Weight367.81 g/mol
Exact Mass367.04
IUPAC Name(2R,3R,4S,5R)-2-(5-chloro-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cc(Cl)c3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H14ClN3O4S/c16-7-4-19(15-13(22)12(21)8(5-20)23-15)14-10(7)11(17-6-18-14)9-2-1-3-24-9/h1-4,6,8,12-13,15,20-22H,5H2/t8-,12-,13-,15-/m1/s1
InChIKeyMHXRIGWUBLQBSC-AXTGTSHSSA-N
XLogP1.42
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(5-chloro-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(5-chloro-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 44626852) is (2R,3R,4S,5R)-2-(5-chloro-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(5-chloro-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(5-chloro-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cc(Cl)c3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(5-chloro-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MHXRIGWUBLQBSC-AXTGTSHSSA-N. The full InChI is InChI=1S/C15H14ClN3O4S/c16-7-4-19(15-13(22)12(21)8(5-20)23-15)14-10(7)11(17-6-18-14)9-2-1-3-24-9/h1-4,6,8,12-13,15,20-22H,5H2/t8-,12-,13-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(5-chloro-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(5-chloro-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 367.81 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(5-chloro-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 44626852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).