(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-thiophen-3-ylpurin-9-yl)oxolane-3,4-diol

C14H14N4O4S — CID 3010825

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-thiophen-3-ylpurin-9-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H14N4O4S/c19-3-8-11(20)12(21)14(22-8)18-6-17-10-9(7-1-2-23-4-7)15-5-16-13(10)18/h1-2,4-6,8,11-12,14,19-21H,3H2/t8-,11-,12-,14-/m1/s1
InChIKeyUXKNTUXJYSDVTH-LHNIVKCTSA-N
MW334.36 g/mol
LogP0.17
Rot. Bonds3

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-thiophen-3-ylpurin-9-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-thiophen-3-ylpurin-9-yl)oxolane-3,4-diol (PubChem CID 3010825) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-thiophen-3-ylpurin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-thiophen-3-ylpurin-9-yl)oxolane-3,4-diol
PubChem CID3010825
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-thiophen-3-ylpurin-9-yl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H14N4O4S/c19-3-8-11(20)12(21)14(22-8)18-6-17-10-9(7-1-2-23-4-7)15-5-16-13(10)18/h1-2,4-6,8,11-12,14,19-21H,3H2/t8-,11-,12-,14-/m1/s1
InChIKeyUXKNTUXJYSDVTH-LHNIVKCTSA-N
XLogP0.17
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-thiophen-3-ylpurin-9-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-thiophen-3-ylpurin-9-yl)oxolane-3,4-diol (CID 3010825) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-thiophen-3-ylpurin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-thiophen-3-ylpurin-9-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-thiophen-3-ylpurin-9-yl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-thiophen-3-ylpurin-9-yl)oxolane-3,4-diol?
The InChIKey is UXKNTUXJYSDVTH-LHNIVKCTSA-N. The full InChI is InChI=1S/C14H14N4O4S/c19-3-8-11(20)12(21)14(22-8)18-6-17-10-9(7-1-2-23-4-7)15-5-16-13(10)18/h1-2,4-6,8,11-12,14,19-21H,3H2/t8-,11-,12-,14-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-thiophen-3-ylpurin-9-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-thiophen-3-ylpurin-9-yl)oxolane-3,4-diol has a molecular weight of 334.36 g/mol, XLogP of 0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-thiophen-3-ylpurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 3010825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).