(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C11H11FN6O3S — CID 118674190

IUPAC(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O
InChIInChI=1S/C11H11FN6O3S/c12-5-7(21-11(2-19,9(5)20)17-18-14)4-1-22-8-6(4)15-3-16-10(8)13/h1,3,5,7,9,19-20H,2H2,(H2,13,15,16)/t5-,7-,9-,11+/m0/s1
InChIKeyOPXKOXXIQRYCBN-CEMUINCSSA-N
MW326.31 g/mol
LogP1.04
Rot. Bonds3

About (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 118674190) has the molecular formula C11H11FN6O3S and a molecular weight of 326.31 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID118674190
Molecular FormulaC11H11FN6O3S
Molecular Weight326.31 g/mol
Exact Mass326.06
IUPAC Name(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILES[N-]=[N+]=N[C@]1(CO)O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O
InChIInChI=1S/C11H11FN6O3S/c12-5-7(21-11(2-19,9(5)20)17-18-14)4-1-22-8-6(4)15-3-16-10(8)13/h1,3,5,7,9,19-20H,2H2,(H2,13,15,16)/t5-,7-,9-,11+/m0/s1
InChIKeyOPXKOXXIQRYCBN-CEMUINCSSA-N
XLogP1.04
TPSA150.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 118674190) is (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is [N-]=[N+]=N[C@]1(CO)O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is OPXKOXXIQRYCBN-CEMUINCSSA-N. The full InChI is InChI=1S/C11H11FN6O3S/c12-5-7(21-11(2-19,9(5)20)17-18-14)4-1-22-8-6(4)15-3-16-10(8)13/h1,3,5,7,9,19-20H,2H2,(H2,13,15,16)/t5-,7-,9-,11+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 326.31 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 118674190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).