N-[(3R,4S,5S,6R)-6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4,5-dihydroxyoxan-3-yl]-3-methylimidazole-4-carboxamide

C15H18FN5O6 — CID 133065281

IUPACN-[(3R,4S,5S,6R)-6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4,5-dihydroxyoxan-3-yl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)N[C@@H]1CO[C@H](Cn2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H18FN5O6/c1-20-6-17-2-9(20)14(25)18-8-5-27-10(12(23)11(8)22)4-21-3-7(16)13(24)19-15(21)26/h2-3,6,8,10-12,22-23H,4-5H2,1H3,(H,18,25)(H,19,24,26)/t8-,10-,11+,12-/m1/s1
InChIKeyUQNXMIFPHPCLIV-KXGXSXBTSA-N
MW383.34 g/mol
LogP-2.67
Rot. Bonds4

About N-[(3R,4S,5S,6R)-6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4,5-dihydroxyoxan-3-yl]-3-methylimidazole-4-carboxamide

N-[(3R,4S,5S,6R)-6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4,5-dihydroxyoxan-3-yl]-3-methylimidazole-4-carboxamide (PubChem CID 133065281) has the molecular formula C15H18FN5O6 and a molecular weight of 383.34 g/mol. Its IUPAC name is N-[(3R,4S,5S,6R)-6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4,5-dihydroxyoxan-3-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S,5S,6R)-6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4,5-dihydroxyoxan-3-yl]-3-methylimidazole-4-carboxamide
PubChem CID133065281
Molecular FormulaC15H18FN5O6
Molecular Weight383.34 g/mol
Exact Mass383.12
IUPAC NameN-[(3R,4S,5S,6R)-6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4,5-dihydroxyoxan-3-yl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)N[C@@H]1CO[C@H](Cn2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H18FN5O6/c1-20-6-17-2-9(20)14(25)18-8-5-27-10(12(23)11(8)22)4-21-3-7(16)13(24)19-15(21)26/h2-3,6,8,10-12,22-23H,4-5H2,1H3,(H,18,25)(H,19,24,26)/t8-,10-,11+,12-/m1/s1
InChIKeyUQNXMIFPHPCLIV-KXGXSXBTSA-N
XLogP-2.67
TPSA151.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 5-2.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S,5S,6R)-6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4,5-dihydroxyoxan-3-yl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[(3R,4S,5S,6R)-6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4,5-dihydroxyoxan-3-yl]-3-methylimidazole-4-carboxamide (CID 133065281) is N-[(3R,4S,5S,6R)-6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4,5-dihydroxyoxan-3-yl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(3R,4S,5S,6R)-6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4,5-dihydroxyoxan-3-yl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(3R,4S,5S,6R)-6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4,5-dihydroxyoxan-3-yl]-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)N[C@@H]1CO[C@H](Cn2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[(3R,4S,5S,6R)-6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4,5-dihydroxyoxan-3-yl]-3-methylimidazole-4-carboxamide?
The InChIKey is UQNXMIFPHPCLIV-KXGXSXBTSA-N. The full InChI is InChI=1S/C15H18FN5O6/c1-20-6-17-2-9(20)14(25)18-8-5-27-10(12(23)11(8)22)4-21-3-7(16)13(24)19-15(21)26/h2-3,6,8,10-12,22-23H,4-5H2,1H3,(H,18,25)(H,19,24,26)/t8-,10-,11+,12-/m1/s1.
What are the key properties of N-[(3R,4S,5S,6R)-6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4,5-dihydroxyoxan-3-yl]-3-methylimidazole-4-carboxamide?
N-[(3R,4S,5S,6R)-6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4,5-dihydroxyoxan-3-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 383.34 g/mol, XLogP of -2.67, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S,5S,6R)-6-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4,5-dihydroxyoxan-3-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 133065281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).