[(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate

C18H26FN3O6 — CID 58434494

IUPAC[(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
SMILESCCCCCOC(=O)Nc1nc(=O)n([C@@H]2OC(C)C(C)C2OC(C)=O)cc1F
InChIInChI=1S/C18H26FN3O6/c1-5-6-7-8-26-18(25)21-15-13(19)9-22(17(24)20-15)16-14(28-12(4)23)10(2)11(3)27-16/h9-11,14,16H,5-8H2,1-4H3,(H,20,21,24,25)/t10?,11?,14?,16-/m1/s1
InChIKeyJUNFCVYUKSFKEH-VRFYQHNJSA-N
MW399.42 g/mol
LogP2.61
Rot. Bonds7

About [(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate

[(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate (PubChem CID 58434494) has the molecular formula C18H26FN3O6 and a molecular weight of 399.42 g/mol. Its IUPAC name is [(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
PubChem CID58434494
Molecular FormulaC18H26FN3O6
Molecular Weight399.42 g/mol
Exact Mass399.18
IUPAC Name[(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
SMILESCCCCCOC(=O)Nc1nc(=O)n([C@@H]2OC(C)C(C)C2OC(C)=O)cc1F
InChIInChI=1S/C18H26FN3O6/c1-5-6-7-8-26-18(25)21-15-13(19)9-22(17(24)20-15)16-14(28-12(4)23)10(2)11(3)27-16/h9-11,14,16H,5-8H2,1-4H3,(H,20,21,24,25)/t10?,11?,14?,16-/m1/s1
InChIKeyJUNFCVYUKSFKEH-VRFYQHNJSA-N
XLogP2.61
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58121023
[2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58538505
[(3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 70882397
[(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate
CID 142751624
[(2R,3R,4R,5R)-4-benzoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] benzoate
CID 53233201
pentyl N-[5-fluoro-1-[(4S,6S)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate
CID 102552716
pentyl N-[5-fluoro-1-(6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-oxopyrimidin-4-yl]carbamate
CID 75213124
pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 70880345
[(2R,3R,4R,5R)-4-[3-(diaminomethylideneamino)propanoyloxy]-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] 3-(diaminomethylideneamino)propanoate
CID 118492962
pentyl N-[1-[(2R,3R,5R)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-3-hydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 58121019
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-fluoro-4-(2-methylbutoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 71315870
[(Z)-octadec-9-enyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 46209573

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate?
The IUPAC name of [(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate (CID 58434494) is [(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate?
The canonical SMILES for [(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate is CCCCCOC(=O)Nc1nc(=O)n([C@@H]2OC(C)C(C)C2OC(C)=O)cc1F.
What is the InChIKey of [(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate?
The InChIKey is JUNFCVYUKSFKEH-VRFYQHNJSA-N. The full InChI is InChI=1S/C18H26FN3O6/c1-5-6-7-8-26-18(25)21-15-13(19)9-22(17(24)20-15)16-14(28-12(4)23)10(2)11(3)27-16/h9-11,14,16H,5-8H2,1-4H3,(H,20,21,24,25)/t10?,11?,14?,16-/m1/s1.
What are the key properties of [(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate?
[(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate has a molecular weight of 399.42 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate is sourced from PubChem (CID 58434494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).