5-[(3R,4R,5R)-3-fluoro-2,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-methanimidoyl-1H-imidazole-2-carboximidamide

C11H16FN5O4 — CID 137095346

IUPAC5-[(3R,4R,5R)-3-fluoro-2,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-methanimidoyl-1H-imidazole-2-carboximidamide
SMILES[H]/N=C/N=C(\N)c1ncc(C2(O)O[C@H](CO)[C@@H](O)[C@@]2(C)F)[nH]1
InChIInChI=1S/C11H16FN5O4/c1-10(12)7(19)5(3-18)21-11(10,20)6-2-15-9(17-6)8(14)16-4-13/h2,4-5,7,18-20H,3H2,1H3,(H,15,17)(H3,13,14,16)/t5-,7-,10-,11?/m1/s1
InChIKeyUQGJYZGGXDOHDN-IIKXWZEFSA-N
MW301.28 g/mol
LogP-1.65
Rot. Bonds4

About 5-[(3R,4R,5R)-3-fluoro-2,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-methanimidoyl-1H-imidazole-2-carboximidamide

5-[(3R,4R,5R)-3-fluoro-2,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-methanimidoyl-1H-imidazole-2-carboximidamide (PubChem CID 137095346) has the molecular formula C11H16FN5O4 and a molecular weight of 301.28 g/mol. Its IUPAC name is 5-[(3R,4R,5R)-3-fluoro-2,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-methanimidoyl-1H-imidazole-2-carboximidamide.

Molecular Properties

Compound Name5-[(3R,4R,5R)-3-fluoro-2,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-methanimidoyl-1H-imidazole-2-carboximidamide
PubChem CID137095346
Molecular FormulaC11H16FN5O4
Molecular Weight301.28 g/mol
Exact Mass301.12
IUPAC Name5-[(3R,4R,5R)-3-fluoro-2,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-methanimidoyl-1H-imidazole-2-carboximidamide
SMILES[H]/N=C/N=C(\N)c1ncc(C2(O)O[C@H](CO)[C@@H](O)[C@@]2(C)F)[nH]1
InChIInChI=1S/C11H16FN5O4/c1-10(12)7(19)5(3-18)21-11(10,20)6-2-15-9(17-6)8(14)16-4-13/h2,4-5,7,18-20H,3H2,1H3,(H,15,17)(H3,13,14,16)/t5-,7-,10-,11?/m1/s1
InChIKeyUQGJYZGGXDOHDN-IIKXWZEFSA-N
XLogP-1.65
TPSA160.83 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.28
LogP ≤ 5-1.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4R,5R)-3-fluoro-2,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-methanimidoyl-1H-imidazole-2-carboximidamide?
The IUPAC name of 5-[(3R,4R,5R)-3-fluoro-2,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-methanimidoyl-1H-imidazole-2-carboximidamide (CID 137095346) is 5-[(3R,4R,5R)-3-fluoro-2,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-methanimidoyl-1H-imidazole-2-carboximidamide.
What is the SMILES notation for 5-[(3R,4R,5R)-3-fluoro-2,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-methanimidoyl-1H-imidazole-2-carboximidamide?
The canonical SMILES for 5-[(3R,4R,5R)-3-fluoro-2,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-methanimidoyl-1H-imidazole-2-carboximidamide is [H]/N=C/N=C(\N)c1ncc(C2(O)O[C@H](CO)[C@@H](O)[C@@]2(C)F)[nH]1.
What is the InChIKey of 5-[(3R,4R,5R)-3-fluoro-2,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-methanimidoyl-1H-imidazole-2-carboximidamide?
The InChIKey is UQGJYZGGXDOHDN-IIKXWZEFSA-N. The full InChI is InChI=1S/C11H16FN5O4/c1-10(12)7(19)5(3-18)21-11(10,20)6-2-15-9(17-6)8(14)16-4-13/h2,4-5,7,18-20H,3H2,1H3,(H,15,17)(H3,13,14,16)/t5-,7-,10-,11?/m1/s1.
What are the key properties of 5-[(3R,4R,5R)-3-fluoro-2,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-methanimidoyl-1H-imidazole-2-carboximidamide?
5-[(3R,4R,5R)-3-fluoro-2,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-methanimidoyl-1H-imidazole-2-carboximidamide has a molecular weight of 301.28 g/mol, XLogP of -1.65, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4R,5R)-3-fluoro-2,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-methanimidoyl-1H-imidazole-2-carboximidamide is sourced from PubChem (CID 137095346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).