[(2R,3R,4R,5R)-4-acetyloxy-5-[4-(2-ethylbutoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate

C20H28FN3O8 — CID 54271655

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-[4-(2-ethylbutoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
SMILESCCC(CC)COC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1F
InChIInChI=1S/C20H28FN3O8/c1-6-13(7-2)9-29-20(28)23-17-14(21)8-24(19(27)22-17)18-16(32-12(5)26)15(10(3)30-18)31-11(4)25/h8,10,13,15-16,18H,6-7,9H2,1-5H3,(H,22,23,27,28)/t10-,15-,16-,18-/m1/s1
InChIKeyRKOCPFHNFANGJF-DUBJGWMJSA-N
MW457.46 g/mol
LogP2.15
Rot. Bonds8

About [(2R,3R,4R,5R)-4-acetyloxy-5-[4-(2-ethylbutoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-[4-(2-ethylbutoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate (PubChem CID 54271655) has the molecular formula C20H28FN3O8 and a molecular weight of 457.46 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-[4-(2-ethylbutoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-[4-(2-ethylbutoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
PubChem CID54271655
Molecular FormulaC20H28FN3O8
Molecular Weight457.46 g/mol
Exact Mass457.19
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-[4-(2-ethylbutoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
SMILESCCC(CC)COC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1F
InChIInChI=1S/C20H28FN3O8/c1-6-13(7-2)9-29-20(28)23-17-14(21)8-24(19(27)22-17)18-16(32-12(5)26)15(10(3)30-18)31-11(4)25/h8,10,13,15-16,18H,6-7,9H2,1-5H3,(H,22,23,27,28)/t10-,15-,16-,18-/m1/s1
InChIKeyRKOCPFHNFANGJF-DUBJGWMJSA-N
XLogP2.15
TPSA135.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-4-acetyloxy-5-[4-(2-ethylbutoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine
CID 11809635
5'-Deoxy-5-fluoro-N4-(3-methyl-1-butyloxycarbonyl)cytidine
CID 54201881
5'-Deoxy-5-fluoro-N4-(2-methyl-1-butyloxycarbonyl)cytidine
CID 57355711
2',3'-Di-O-acetyl-5'-deoxy-5-fuluro-D-cytidine
CID 19002620
2',3'-Di-O-acetyl-5'-deoxy-5-fluoro-N4-(pentyloxycarbonyl)cytidine
CID 46243729
2-methylbutyl N-[1-[(3aR,4R,6R,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 66573768
3-methylbutyl N-[1-[(3aR,4R,6R,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 66573769
C19H26FN3O8
CID 73425552
[2-[5-Fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-5-methyl-4-pentoxycarbonyloxyoxolan-3-yl] pentyl carbonate
CID 72310942
[(2R,3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-5-methyl-4-pentoxycarbonyloxyoxolan-3-yl] pentyl carbonate
CID 9829891
2',3',5'-tri-O-acetyl-5-fluorocytidine; (2R,3R,4R,5R)-2-(acetoxymethyl)-5-(4-amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)tetrahydrofuran-3,4-diyl diacetate
CID 14583665
[(2R,3R,4R,5R)-2-[4-(butoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-4-butoxycarbonyloxy-5-methyloxolan-3-yl] butyl carbonate
CID 15289211

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[4-(2-ethylbutoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[4-(2-ethylbutoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate (CID 54271655) is [(2R,3R,4R,5R)-4-acetyloxy-5-[4-(2-ethylbutoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-[4-(2-ethylbutoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-[4-(2-ethylbutoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate is CCC(CC)COC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1F.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-[4-(2-ethylbutoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
The InChIKey is RKOCPFHNFANGJF-DUBJGWMJSA-N. The full InChI is InChI=1S/C20H28FN3O8/c1-6-13(7-2)9-29-20(28)23-17-14(21)8-24(19(27)22-17)18-16(32-12(5)26)15(10(3)30-18)31-11(4)25/h8,10,13,15-16,18H,6-7,9H2,1-5H3,(H,22,23,27,28)/t10-,15-,16-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-[4-(2-ethylbutoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-[4-(2-ethylbutoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate has a molecular weight of 457.46 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-[4-(2-ethylbutoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 54271655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).