(2R,3R,4R,5R,6S)-5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol

C12H16ClFN2O5 — CID 163627223

IUPAC(2R,3R,4R,5R,6S)-5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
SMILESCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1ncc(Cl)cc1F
InChIInChI=1S/C12H16ClFN2O5/c1-20-12-8(10(19)9(18)7(4-17)21-12)16-11-6(14)2-5(13)3-15-11/h2-3,7-10,12,17-19H,4H2,1H3,(H,15,16)/t7-,8-,9+,10-,12+/m1/s1
InChIKeyHTBARMGNLMGUQP-GPTQDWHKSA-N
MW322.72 g/mol
LogP-0.26
Rot. Bonds4

About (2R,3R,4R,5R,6S)-5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol

(2R,3R,4R,5R,6S)-5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol (PubChem CID 163627223) has the molecular formula C12H16ClFN2O5 and a molecular weight of 322.72 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
PubChem CID163627223
Molecular FormulaC12H16ClFN2O5
Molecular Weight322.72 g/mol
Exact Mass322.07
IUPAC Name(2R,3R,4R,5R,6S)-5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
SMILESCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1ncc(Cl)cc1F
InChIInChI=1S/C12H16ClFN2O5/c1-20-12-8(10(19)9(18)7(4-17)21-12)16-11-6(14)2-5(13)3-15-11/h2-3,7-10,12,17-19H,4H2,1H3,(H,15,16)/t7-,8-,9+,10-,12+/m1/s1
InChIKeyHTBARMGNLMGUQP-GPTQDWHKSA-N
XLogP-0.26
TPSA104.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol (CID 163627223) is (2R,3R,4R,5R,6S)-5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol is CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1ncc(Cl)cc1F.
What is the InChIKey of (2R,3R,4R,5R,6S)-5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
The InChIKey is HTBARMGNLMGUQP-GPTQDWHKSA-N. The full InChI is InChI=1S/C12H16ClFN2O5/c1-20-12-8(10(19)9(18)7(4-17)21-12)16-11-6(14)2-5(13)3-15-11/h2-3,7-10,12,17-19H,4H2,1H3,(H,15,16)/t7-,8-,9+,10-,12+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
(2R,3R,4R,5R,6S)-5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol has a molecular weight of 322.72 g/mol, XLogP of -0.26, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol is sourced from PubChem (CID 163627223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).