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

C19H21FN6O4 — CID 73345837

IUPAC4-amino-1-[(2R,3S,4R,5R)-5-[4-(4-ethylphenyl)triazol-1-yl]-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCCc1ccc(-c2cn([C@]3(CO)O[C@@H](n4ccc(N)nc4=O)[C@@H](F)[C@@H]3O)nn2)cc1
InChIInChI=1S/C19H21FN6O4/c1-2-11-3-5-12(6-4-11)13-9-26(24-23-13)19(10-27)16(28)15(20)17(30-19)25-8-7-14(21)22-18(25)29/h3-9,15-17,27-28H,2,10H2,1H3,(H2,21,22,29)/t15-,16-,17+,19+/m0/s1
InChIKeyOKAXXCLRQNSMAI-IMBTUZDBSA-N
MW416.41 g/mol
LogP0.22
Rot. Bonds5

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

4-amino-1-[(2R,3S,4R,5R)-5-[4-(4-ethylphenyl)triazol-1-yl]-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 73345837) has the molecular formula C19H21FN6O4 and a molecular weight of 416.41 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4R,5R)-5-[4-(4-ethylphenyl)triazol-1-yl]-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4R,5R)-5-[4-(4-ethylphenyl)triazol-1-yl]-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID73345837
Molecular FormulaC19H21FN6O4
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name4-amino-1-[(2R,3S,4R,5R)-5-[4-(4-ethylphenyl)triazol-1-yl]-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCCc1ccc(-c2cn([C@]3(CO)O[C@@H](n4ccc(N)nc4=O)[C@@H](F)[C@@H]3O)nn2)cc1
InChIInChI=1S/C19H21FN6O4/c1-2-11-3-5-12(6-4-11)13-9-26(24-23-13)19(10-27)16(28)15(20)17(30-19)25-8-7-14(21)22-18(25)29/h3-9,15-17,27-28H,2,10H2,1H3,(H2,21,22,29)/t15-,16-,17+,19+/m0/s1
InChIKeyOKAXXCLRQNSMAI-IMBTUZDBSA-N
XLogP0.22
TPSA141.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-amino-1-[(2R,3S,4R,5R)-5-[4-(4-ethylphenyl)triazol-1-yl]-3-fluoro-4-hydroxy-5-(hydroxymethyl)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)-5-[4-(4-ethylphenyl)triazol-1-yl]-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-5-[4-(4-ethylphenyl)triazol-1-yl]-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 73345837) is 4-amino-1-[(2R,3S,4R,5R)-5-[4-(4-ethylphenyl)triazol-1-yl]-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4R,5R)-5-[4-(4-ethylphenyl)triazol-1-yl]-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4R,5R)-5-[4-(4-ethylphenyl)triazol-1-yl]-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is CCc1ccc(-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)-5-[4-(4-ethylphenyl)triazol-1-yl]-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is OKAXXCLRQNSMAI-IMBTUZDBSA-N. The full InChI is InChI=1S/C19H21FN6O4/c1-2-11-3-5-12(6-4-11)13-9-26(24-23-13)19(10-27)16(28)15(20)17(30-19)25-8-7-14(21)22-18(25)29/h3-9,15-17,27-28H,2,10H2,1H3,(H2,21,22,29)/t15-,16-,17+,19+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3S,4R,5R)-5-[4-(4-ethylphenyl)triazol-1-yl]-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3S,4R,5R)-5-[4-(4-ethylphenyl)triazol-1-yl]-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 416.41 g/mol, XLogP of 0.22, 5 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)-5-[4-(4-ethylphenyl)triazol-1-yl]-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 73345837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).