[2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate

C29H48FN3O6 — CID 58538505

IUPAC[2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(C)C2OC(C)=O)cc1F
InChIInChI=1S/C29H48FN3O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37-29(36)32-26-24(30)20-33(28(35)31-26)27-25(39-23(4)34)21(2)22(3)38-27/h20-22,25,27H,5-19H2,1-4H3,(H,31,32,35,36)
InChIKeyFPSAZRSUGLYDRS-UHFFFAOYSA-N
MW553.72 g/mol
LogP6.90
Rot. Bonds18

About [2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate

[2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate (PubChem CID 58538505) has the molecular formula C29H48FN3O6 and a molecular weight of 553.72 g/mol. Its IUPAC name is [2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
PubChem CID58538505
Molecular FormulaC29H48FN3O6
Molecular Weight553.72 g/mol
Exact Mass553.35
IUPAC Name[2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(C)C2OC(C)=O)cc1F
InChIInChI=1S/C29H48FN3O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37-29(36)32-26-24(30)20-33(28(35)31-26)27-25(39-23(4)34)21(2)22(3)38-27/h20-22,25,27H,5-19H2,1-4H3,(H,31,32,35,36)
InChIKeyFPSAZRSUGLYDRS-UHFFFAOYSA-N
XLogP6.90
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.72
LogP ≤ 56.90
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
[(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58434494
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate?
The IUPAC name of [2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate (CID 58538505) is [2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate.
What is the SMILES notation for [2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate?
The canonical SMILES for [2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate is CCCCCCCCCCCCCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(C)C2OC(C)=O)cc1F.
What is the InChIKey of [2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate?
The InChIKey is FPSAZRSUGLYDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48FN3O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37-29(36)32-26-24(30)20-33(28(35)31-26)27-25(39-23(4)34)21(2)22(3)38-27/h20-22,25,27H,5-19H2,1-4H3,(H,31,32,35,36).
What are the key properties of [2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate?
[2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate has a molecular weight of 553.72 g/mol, XLogP of 6.90, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate is sourced from PubChem (CID 58538505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).