4-amino-1-[(4R)-1,4-difluoro-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoropyrimidin-2-one

C12H14F3N3O4 — CID 145393240

IUPAC4-amino-1-[(4R)-1,4-difluoro-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoropyrimidin-2-one
SMILESCOC(CO)C(O)[C@](F)(C#CCF)n1cc(F)c(N)nc1=O
InChIInChI=1S/C12H14F3N3O4/c1-22-8(6-19)9(20)12(15,3-2-4-13)18-5-7(14)10(16)17-11(18)21/h5,8-9,19-20H,4,6H2,1H3,(H2,16,17,21)/t8?,9?,12-/m0/s1
InChIKeyIGWJMZZZVUUGSI-KWPJZBAWSA-N
MW321.26 g/mol
LogP-1.07
Rot. Bonds5

About 4-amino-1-[(4R)-1,4-difluoro-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoropyrimidin-2-one

4-amino-1-[(4R)-1,4-difluoro-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoropyrimidin-2-one (PubChem CID 145393240) has the molecular formula C12H14F3N3O4 and a molecular weight of 321.26 g/mol. Its IUPAC name is 4-amino-1-[(4R)-1,4-difluoro-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(4R)-1,4-difluoro-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoropyrimidin-2-one
PubChem CID145393240
Molecular FormulaC12H14F3N3O4
Molecular Weight321.26 g/mol
Exact Mass321.09
IUPAC Name4-amino-1-[(4R)-1,4-difluoro-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoropyrimidin-2-one
SMILESCOC(CO)C(O)[C@](F)(C#CCF)n1cc(F)c(N)nc1=O
InChIInChI=1S/C12H14F3N3O4/c1-22-8(6-19)9(20)12(15,3-2-4-13)18-5-7(14)10(16)17-11(18)21/h5,8-9,19-20H,4,6H2,1H3,(H2,16,17,21)/t8?,9?,12-/m0/s1
InChIKeyIGWJMZZZVUUGSI-KWPJZBAWSA-N
XLogP-1.07
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(4R)-1,4-difluoro-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoropyrimidin-2-one?
The IUPAC name of 4-amino-1-[(4R)-1,4-difluoro-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoropyrimidin-2-one (CID 145393240) is 4-amino-1-[(4R)-1,4-difluoro-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(4R)-1,4-difluoro-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoropyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(4R)-1,4-difluoro-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoropyrimidin-2-one is COC(CO)C(O)[C@](F)(C#CCF)n1cc(F)c(N)nc1=O.
What is the InChIKey of 4-amino-1-[(4R)-1,4-difluoro-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoropyrimidin-2-one?
The InChIKey is IGWJMZZZVUUGSI-KWPJZBAWSA-N. The full InChI is InChI=1S/C12H14F3N3O4/c1-22-8(6-19)9(20)12(15,3-2-4-13)18-5-7(14)10(16)17-11(18)21/h5,8-9,19-20H,4,6H2,1H3,(H2,16,17,21)/t8?,9?,12-/m0/s1.
What are the key properties of 4-amino-1-[(4R)-1,4-difluoro-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoropyrimidin-2-one?
4-amino-1-[(4R)-1,4-difluoro-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoropyrimidin-2-one has a molecular weight of 321.26 g/mol, XLogP of -1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(4R)-1,4-difluoro-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 145393240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).