N'-carbamimidoyl-5-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-2-carboximidamide

C10H15FN6O3 — CID 153141776

IUPACN'-carbamimidoyl-5-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-2-carboximidamide
SMILES[H]/N=C(\N)N=C(N)c1ncc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)[nH]1
InChIInChI=1S/C10H15FN6O3/c11-5-6(19)4(2-18)20-7(5)3-1-15-9(16-3)8(12)17-10(13)14/h1,4-7,18-19H,2H2,(H,15,16)(H5,12,13,14,17)/t4-,5-,6-,7+/m1/s1
InChIKeyVYTMBMLLTQRIFQ-GBNDHIKLSA-N
MW286.27 g/mol
LogP-1.86
Rot. Bonds3

About N'-carbamimidoyl-5-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-2-carboximidamide

N'-carbamimidoyl-5-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-2-carboximidamide (PubChem CID 153141776) has the molecular formula C10H15FN6O3 and a molecular weight of 286.27 g/mol. Its IUPAC name is N'-carbamimidoyl-5-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-2-carboximidamide.

Molecular Properties

Compound NameN'-carbamimidoyl-5-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-2-carboximidamide
PubChem CID153141776
Molecular FormulaC10H15FN6O3
Molecular Weight286.27 g/mol
Exact Mass286.12
IUPAC NameN'-carbamimidoyl-5-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-2-carboximidamide
SMILES[H]/N=C(\N)N=C(N)c1ncc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)[nH]1
InChIInChI=1S/C10H15FN6O3/c11-5-6(19)4(2-18)20-7(5)3-1-15-9(16-3)8(12)17-10(13)14/h1,4-7,18-19H,2H2,(H,15,16)(H5,12,13,14,17)/t4-,5-,6-,7+/m1/s1
InChIKeyVYTMBMLLTQRIFQ-GBNDHIKLSA-N
XLogP-1.86
TPSA166.62 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.27
LogP ≤ 5-1.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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 N'-carbamimidoyl-5-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-2-carboximidamide?
The IUPAC name of N'-carbamimidoyl-5-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-2-carboximidamide (CID 153141776) is N'-carbamimidoyl-5-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-2-carboximidamide.
What is the SMILES notation for N'-carbamimidoyl-5-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-2-carboximidamide?
The canonical SMILES for N'-carbamimidoyl-5-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-2-carboximidamide is [H]/N=C(\N)N=C(N)c1ncc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)[nH]1.
What is the InChIKey of N'-carbamimidoyl-5-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-2-carboximidamide?
The InChIKey is VYTMBMLLTQRIFQ-GBNDHIKLSA-N. The full InChI is InChI=1S/C10H15FN6O3/c11-5-6(19)4(2-18)20-7(5)3-1-15-9(16-3)8(12)17-10(13)14/h1,4-7,18-19H,2H2,(H,15,16)(H5,12,13,14,17)/t4-,5-,6-,7+/m1/s1.
What are the key properties of N'-carbamimidoyl-5-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-2-carboximidamide?
N'-carbamimidoyl-5-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-2-carboximidamide has a molecular weight of 286.27 g/mol, XLogP of -1.86, 3 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-carbamimidoyl-5-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-2-carboximidamide is sourced from PubChem (CID 153141776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).