[(2R,3R,4R,5R)-5-(4-amino-2-methylidene-1-pyridinyl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate

C17H25FN6O4 — CID 129147917

IUPAC[(2R,3R,4R,5R)-5-(4-amino-2-methylidene-1-pyridinyl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
SMILESC=C1C=C(N)C=CN1[C@@H]1O[C@](CN=[N+]=[N-])(COC(=O)C(N)C(C)C)[C@@H](O)[C@H]1F
InChIInChI=1S/C17H25FN6O4/c1-9(2)13(20)16(26)27-8-17(7-22-23-21)14(25)12(18)15(28-17)24-5-4-11(19)6-10(24)3/h4-6,9,12-15,25H,3,7-8,19-20H2,1-2H3/t12-,13?,14+,15-,17-/m1/s1
InChIKeyMZSSCLJMVWUROP-YYVZMHJZSA-N
MW396.42 g/mol
LogP0.80
Rot. Bonds7

About [(2R,3R,4R,5R)-5-(4-amino-2-methylidene-1-pyridinyl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate

[(2R,3R,4R,5R)-5-(4-amino-2-methylidene-1-pyridinyl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate (PubChem CID 129147917) has the molecular formula C17H25FN6O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-2-methylidene-1-pyridinyl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-amino-2-methylidene-1-pyridinyl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
PubChem CID129147917
Molecular FormulaC17H25FN6O4
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name[(2R,3R,4R,5R)-5-(4-amino-2-methylidene-1-pyridinyl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
SMILESC=C1C=C(N)C=CN1[C@@H]1O[C@](CN=[N+]=[N-])(COC(=O)C(N)C(C)C)[C@@H](O)[C@H]1F
InChIInChI=1S/C17H25FN6O4/c1-9(2)13(20)16(26)27-8-17(7-22-23-21)14(25)12(18)15(28-17)24-5-4-11(19)6-10(24)3/h4-6,9,12-15,25H,3,7-8,19-20H2,1-2H3/t12-,13?,14+,15-,17-/m1/s1
InChIKeyMZSSCLJMVWUROP-YYVZMHJZSA-N
XLogP0.80
TPSA159.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 50.80
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,5R)-5-(4-amino-2-methylidene-1-pyridinyl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-methylidene-1-pyridinyl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate (CID 129147917) is [(2R,3R,4R,5R)-5-(4-amino-2-methylidene-1-pyridinyl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-amino-2-methylidene-1-pyridinyl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-2-methylidene-1-pyridinyl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate is C=C1C=C(N)C=CN1[C@@H]1O[C@](CN=[N+]=[N-])(COC(=O)C(N)C(C)C)[C@@H](O)[C@H]1F.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-amino-2-methylidene-1-pyridinyl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate?
The InChIKey is MZSSCLJMVWUROP-YYVZMHJZSA-N. The full InChI is InChI=1S/C17H25FN6O4/c1-9(2)13(20)16(26)27-8-17(7-22-23-21)14(25)12(18)15(28-17)24-5-4-11(19)6-10(24)3/h4-6,9,12-15,25H,3,7-8,19-20H2,1-2H3/t12-,13?,14+,15-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-amino-2-methylidene-1-pyridinyl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate?
[(2R,3R,4R,5R)-5-(4-amino-2-methylidene-1-pyridinyl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate has a molecular weight of 396.42 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-amino-2-methylidene-1-pyridinyl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 129147917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).