4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[4-(4-methylphenyl)triazol-1-yl]oxolan-2-yl]pyrimidin-2-one

C18H19FN6O4 — CID 73350421

IUPAC4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[4-(4-methylphenyl)triazol-1-yl]oxolan-2-yl]pyrimidin-2-one
SMILESCc1ccc(-c2cn([C@]3(CO)O[C@@H](n4ccc(N)nc4=O)[C@@H](F)[C@@H]3O)nn2)cc1
InChIInChI=1S/C18H19FN6O4/c1-10-2-4-11(5-3-10)12-8-25(23-22-12)18(9-26)15(27)14(19)16(29-18)24-7-6-13(20)21-17(24)28/h2-8,14-16,26-27H,9H2,1H3,(H2,20,21,28)/t14-,15-,16+,18+/m0/s1
InChIKeyZJNSICYYYDDRCL-LISAXSMJSA-N
MW402.39 g/mol
LogP-0.03
Rot. Bonds4

About 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[4-(4-methylphenyl)triazol-1-yl]oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[4-(4-methylphenyl)triazol-1-yl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 73350421) has the molecular formula C18H19FN6O4 and a molecular weight of 402.39 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[4-(4-methylphenyl)triazol-1-yl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[4-(4-methylphenyl)triazol-1-yl]oxolan-2-yl]pyrimidin-2-one
PubChem CID73350421
Molecular FormulaC18H19FN6O4
Molecular Weight402.39 g/mol
Exact Mass402.15
IUPAC Name4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[4-(4-methylphenyl)triazol-1-yl]oxolan-2-yl]pyrimidin-2-one
SMILESCc1ccc(-c2cn([C@]3(CO)O[C@@H](n4ccc(N)nc4=O)[C@@H](F)[C@@H]3O)nn2)cc1
InChIInChI=1S/C18H19FN6O4/c1-10-2-4-11(5-3-10)12-8-25(23-22-12)18(9-26)15(27)14(19)16(29-18)24-7-6-13(20)21-17(24)28/h2-8,14-16,26-27H,9H2,1H3,(H2,20,21,28)/t14-,15-,16+,18+/m0/s1
InChIKeyZJNSICYYYDDRCL-LISAXSMJSA-N
XLogP-0.03
TPSA141.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[4-(4-methylphenyl)triazol-1-yl]oxolan-2-yl]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[4-(4-methylphenyl)triazol-1-yl]oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[4-(4-methylphenyl)triazol-1-yl]oxolan-2-yl]pyrimidin-2-one (CID 73350421) is 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[4-(4-methylphenyl)triazol-1-yl]oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[4-(4-methylphenyl)triazol-1-yl]oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[4-(4-methylphenyl)triazol-1-yl]oxolan-2-yl]pyrimidin-2-one is Cc1ccc(-c2cn([C@]3(CO)O[C@@H](n4ccc(N)nc4=O)[C@@H](F)[C@@H]3O)nn2)cc1.
What is the InChIKey of 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[4-(4-methylphenyl)triazol-1-yl]oxolan-2-yl]pyrimidin-2-one?
The InChIKey is ZJNSICYYYDDRCL-LISAXSMJSA-N. The full InChI is InChI=1S/C18H19FN6O4/c1-10-2-4-11(5-3-10)12-8-25(23-22-12)18(9-26)15(27)14(19)16(29-18)24-7-6-13(20)21-17(24)28/h2-8,14-16,26-27H,9H2,1H3,(H2,20,21,28)/t14-,15-,16+,18+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[4-(4-methylphenyl)triazol-1-yl]oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[4-(4-methylphenyl)triazol-1-yl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 402.39 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-[4-(4-methylphenyl)triazol-1-yl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 73350421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).