1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-4-[[hydroxy(pentoxy)methyl]amino]pyrimidin-2-one

C15H24FN3O6 — CID 123628978

IUPAC1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-4-[[hydroxy(pentoxy)methyl]amino]pyrimidin-2-one
SMILESCCCCCOC(O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F
InChIInChI=1S/C15H24FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,15,20-21,23H,3-6H2,1-2H3,(H,17,18,22)
InChIKeyPPNDKOFMLILZOY-UHFFFAOYSA-N
MW361.37 g/mol
LogP-0.08
Rot. Bonds8

About 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-4-[[hydroxy(pentoxy)methyl]amino]pyrimidin-2-one

1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-4-[[hydroxy(pentoxy)methyl]amino]pyrimidin-2-one (PubChem CID 123628978) has the molecular formula C15H24FN3O6 and a molecular weight of 361.37 g/mol. Its IUPAC name is 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-4-[[hydroxy(pentoxy)methyl]amino]pyrimidin-2-one.

Molecular Properties

Compound Name1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-4-[[hydroxy(pentoxy)methyl]amino]pyrimidin-2-one
PubChem CID123628978
Molecular FormulaC15H24FN3O6
Molecular Weight361.37 g/mol
Exact Mass361.16
IUPAC Name1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-4-[[hydroxy(pentoxy)methyl]amino]pyrimidin-2-one
SMILESCCCCCOC(O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F
InChIInChI=1S/C15H24FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,15,20-21,23H,3-6H2,1-2H3,(H,17,18,22)
InChIKeyPPNDKOFMLILZOY-UHFFFAOYSA-N
XLogP-0.08
TPSA126.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-4-[[hydroxy(pentoxy)methyl]amino]pyrimidin-2-one?
The IUPAC name of 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-4-[[hydroxy(pentoxy)methyl]amino]pyrimidin-2-one (CID 123628978) is 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-4-[[hydroxy(pentoxy)methyl]amino]pyrimidin-2-one.
What is the SMILES notation for 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-4-[[hydroxy(pentoxy)methyl]amino]pyrimidin-2-one?
The canonical SMILES for 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-4-[[hydroxy(pentoxy)methyl]amino]pyrimidin-2-one is CCCCCOC(O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F.
What is the InChIKey of 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-4-[[hydroxy(pentoxy)methyl]amino]pyrimidin-2-one?
The InChIKey is PPNDKOFMLILZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,15,20-21,23H,3-6H2,1-2H3,(H,17,18,22).
What are the key properties of 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-4-[[hydroxy(pentoxy)methyl]amino]pyrimidin-2-one?
1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-4-[[hydroxy(pentoxy)methyl]amino]pyrimidin-2-one has a molecular weight of 361.37 g/mol, XLogP of -0.08, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-4-[[hydroxy(pentoxy)methyl]amino]pyrimidin-2-one is sourced from PubChem (CID 123628978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).