N-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2-(1H-imidazol-5-yl)acetamide

C17H22FN5O6 — CID 59034337

IUPACN-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2-(1H-imidazol-5-yl)acetamide
SMILESO=C(Cc1cnc[nH]1)NCCCc1cn([C@@H]2O[C@H](CO)[C@H](O)C2F)c(=O)[nH]c1=O
InChIInChI=1S/C17H22FN5O6/c18-13-14(26)11(7-24)29-16(13)23-6-9(15(27)22-17(23)28)2-1-3-20-12(25)4-10-5-19-8-21-10/h5-6,8,11,13-14,16,24,26H,1-4,7H2,(H,19,21)(H,20,25)(H,22,27,28)/t11-,13?,14+,16-/m1/s1
InChIKeyCTNAXMCYNFROBE-AGPYAKHLSA-N
MW411.39 g/mol
LogP-1.86
Rot. Bonds8

About N-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2-(1H-imidazol-5-yl)acetamide

N-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2-(1H-imidazol-5-yl)acetamide (PubChem CID 59034337) has the molecular formula C17H22FN5O6 and a molecular weight of 411.39 g/mol. Its IUPAC name is N-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2-(1H-imidazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2-(1H-imidazol-5-yl)acetamide
PubChem CID59034337
Molecular FormulaC17H22FN5O6
Molecular Weight411.39 g/mol
Exact Mass411.16
IUPAC NameN-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2-(1H-imidazol-5-yl)acetamide
SMILESO=C(Cc1cnc[nH]1)NCCCc1cn([C@@H]2O[C@H](CO)[C@H](O)C2F)c(=O)[nH]c1=O
InChIInChI=1S/C17H22FN5O6/c18-13-14(26)11(7-24)29-16(13)23-6-9(15(27)22-17(23)28)2-1-3-20-12(25)4-10-5-19-8-21-10/h5-6,8,11,13-14,16,24,26H,1-4,7H2,(H,19,21)(H,20,25)(H,22,27,28)/t11-,13?,14+,16-/m1/s1
InChIKeyCTNAXMCYNFROBE-AGPYAKHLSA-N
XLogP-1.86
TPSA162.33 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 5-1.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2-(1H-imidazol-5-yl)acetamide?
The IUPAC name of N-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2-(1H-imidazol-5-yl)acetamide (CID 59034337) is N-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2-(1H-imidazol-5-yl)acetamide.
What is the SMILES notation for N-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2-(1H-imidazol-5-yl)acetamide?
The canonical SMILES for N-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2-(1H-imidazol-5-yl)acetamide is O=C(Cc1cnc[nH]1)NCCCc1cn([C@@H]2O[C@H](CO)[C@H](O)C2F)c(=O)[nH]c1=O.
What is the InChIKey of N-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2-(1H-imidazol-5-yl)acetamide?
The InChIKey is CTNAXMCYNFROBE-AGPYAKHLSA-N. The full InChI is InChI=1S/C17H22FN5O6/c18-13-14(26)11(7-24)29-16(13)23-6-9(15(27)22-17(23)28)2-1-3-20-12(25)4-10-5-19-8-21-10/h5-6,8,11,13-14,16,24,26H,1-4,7H2,(H,19,21)(H,20,25)(H,22,27,28)/t11-,13?,14+,16-/m1/s1.
What are the key properties of N-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2-(1H-imidazol-5-yl)acetamide?
N-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2-(1H-imidazol-5-yl)acetamide has a molecular weight of 411.39 g/mol, XLogP of -1.86, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2-(1H-imidazol-5-yl)acetamide is sourced from PubChem (CID 59034337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).