[(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate

C27H40FN3O10 — CID 177260971

IUPAC[(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCCCCCOC(=O)Nc1ccn([C@@H]2O[C@](F)(COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)c(=O)n1
InChIInChI=1S/C27H40FN3O10/c1-8-9-10-13-37-26(36)30-18-11-12-31(25(35)29-18)21-19(39-23(33)16(4)5)20(40-24(34)17(6)7)27(28,41-21)14-38-22(32)15(2)3/h11-12,15-17,19-21H,8-10,13-14H2,1-7H3,(H,29,30,35,36)/t19-,20+,21-,27-/m1/s1
InChIKeyJAEZCFJEIFFDLW-FGCFSOHPSA-N
MW585.63 g/mol
LogP3.51
Rot. Bonds13

About [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate

[(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 177260971) has the molecular formula C27H40FN3O10 and a molecular weight of 585.63 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID177260971
Molecular FormulaC27H40FN3O10
Molecular Weight585.63 g/mol
Exact Mass585.27
IUPAC Name[(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCCCCCOC(=O)Nc1ccn([C@@H]2O[C@](F)(COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)c(=O)n1
InChIInChI=1S/C27H40FN3O10/c1-8-9-10-13-37-26(36)30-18-11-12-31(25(35)29-18)21-19(39-23(33)16(4)5)20(40-24(34)17(6)7)27(28,41-21)14-38-22(32)15(2)3/h11-12,15-17,19-21H,8-10,13-14H2,1-7H3,(H,29,30,35,36)/t19-,20+,21-,27-/m1/s1
InChIKeyJAEZCFJEIFFDLW-FGCFSOHPSA-N
XLogP3.51
TPSA161.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate (CID 177260971) is [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate is CCCCCOC(=O)Nc1ccn([C@@H]2O[C@](F)(COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)c(=O)n1.
What is the InChIKey of [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is JAEZCFJEIFFDLW-FGCFSOHPSA-N. The full InChI is InChI=1S/C27H40FN3O10/c1-8-9-10-13-37-26(36)30-18-11-12-31(25(35)29-18)21-19(39-23(33)16(4)5)20(40-24(34)17(6)7)27(28,41-21)14-38-22(32)15(2)3/h11-12,15-17,19-21H,8-10,13-14H2,1-7H3,(H,29,30,35,36)/t19-,20+,21-,27-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate?
[(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 585.63 g/mol, XLogP of 3.51, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-2-fluoro-3,4-bis(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 177260971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).