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

C17H16FN3O4S — CID 122482846

IUPAC(2R,3R,4S,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c([C@@H]3O[C@H]([C@H](O)c4ccc(F)cc4)[C@@H](O)[C@H]3O)scc12
InChIInChI=1S/C17H16FN3O4S/c18-8-3-1-7(2-4-8)11(22)14-12(23)13(24)15(25-14)16-10-9(5-26-16)17(19)21-6-20-10/h1-6,11-15,22-24H,(H2,19,20,21)/t11-,12+,13-,14-,15-/m1/s1
InChIKeyJXUJAUCQNQBNIJ-XLWJZTARSA-N
MW377.40 g/mol
LogP1.31
Rot. Bonds3

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

(2R,3R,4S,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol (PubChem CID 122482846) has the molecular formula C17H16FN3O4S and a molecular weight of 377.40 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
PubChem CID122482846
Molecular FormulaC17H16FN3O4S
Molecular Weight377.40 g/mol
Exact Mass377.08
IUPAC Name(2R,3R,4S,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
SMILESNc1ncnc2c([C@@H]3O[C@H]([C@H](O)c4ccc(F)cc4)[C@@H](O)[C@H]3O)scc12
InChIInChI=1S/C17H16FN3O4S/c18-8-3-1-7(2-4-8)11(22)14-12(23)13(24)15(25-14)16-10-9(5-26-16)17(19)21-6-20-10/h1-6,11-15,22-24H,(H2,19,20,21)/t11-,12+,13-,14-,15-/m1/s1
InChIKeyJXUJAUCQNQBNIJ-XLWJZTARSA-N
XLogP1.31
TPSA121.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-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-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol (CID 122482846) is (2R,3R,4S,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol is Nc1ncnc2c([C@@H]3O[C@H]([C@H](O)c4ccc(F)cc4)[C@@H](O)[C@H]3O)scc12.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
The InChIKey is JXUJAUCQNQBNIJ-XLWJZTARSA-N. The full InChI is InChI=1S/C17H16FN3O4S/c18-8-3-1-7(2-4-8)11(22)14-12(23)13(24)15(25-14)16-10-9(5-26-16)17(19)21-6-20-10/h1-6,11-15,22-24H,(H2,19,20,21)/t11-,12+,13-,14-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol has a molecular weight of 377.40 g/mol, XLogP of 1.31, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-aminothieno[3,4-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 122482846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).