(2R,3R,4R,5R)-5-[(6-but-3-enyl-5-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C14H20FN3O3 — CID 146249861

IUPAC(2R,3R,4R,5R)-5-[(6-but-3-enyl-5-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESC=CCCc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c1C
InChIInChI=1S/C14H20FN3O3/c1-3-4-5-9-8(2)13(17-7-16-9)18-14-11(15)12(20)10(6-19)21-14/h3,7,10-12,14,19-20H,1,4-6H2,2H3,(H,16,17,18)/t10-,11-,12-,14-/m1/s1
InChIKeyYJMOAVVMYJCDLG-HKUMRIAESA-N
MW297.33 g/mol
LogP0.73
Rot. Bonds6

About (2R,3R,4R,5R)-5-[(6-but-3-enyl-5-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4R,5R)-5-[(6-but-3-enyl-5-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 146249861) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[(6-but-3-enyl-5-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-[(6-but-3-enyl-5-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID146249861
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Name(2R,3R,4R,5R)-5-[(6-but-3-enyl-5-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESC=CCCc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c1C
InChIInChI=1S/C14H20FN3O3/c1-3-4-5-9-8(2)13(17-7-16-9)18-14-11(15)12(20)10(6-19)21-14/h3,7,10-12,14,19-20H,1,4-6H2,2H3,(H,16,17,18)/t10-,11-,12-,14-/m1/s1
InChIKeyYJMOAVVMYJCDLG-HKUMRIAESA-N
XLogP0.73
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-[(6-but-3-enyl-5-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-[(6-but-3-enyl-5-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 146249861) is (2R,3R,4R,5R)-5-[(6-but-3-enyl-5-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-[(6-but-3-enyl-5-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-[(6-but-3-enyl-5-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is C=CCCc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c1C.
What is the InChIKey of (2R,3R,4R,5R)-5-[(6-but-3-enyl-5-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is YJMOAVVMYJCDLG-HKUMRIAESA-N. The full InChI is InChI=1S/C14H20FN3O3/c1-3-4-5-9-8(2)13(17-7-16-9)18-14-11(15)12(20)10(6-19)21-14/h3,7,10-12,14,19-20H,1,4-6H2,2H3,(H,16,17,18)/t10-,11-,12-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-[(6-but-3-enyl-5-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R,5R)-5-[(6-but-3-enyl-5-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 297.33 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-[(6-but-3-enyl-5-methylpyrimidin-4-yl)amino]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 146249861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).