[(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate

C30H31FN4O11 — CID 177261004

IUPAC[(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate
SMILESCC(C)C(=O)O[C@H]1[C@H](n2ccc(=O)n(COC(=O)c3cccnc3)c2=O)O[C@](F)(COC(=O)c2cccnc2)[C@H]1OC(=O)C(C)C
InChIInChI=1S/C30H31FN4O11/c1-17(2)25(37)44-22-23(45-26(38)18(3)4)30(31,15-42-27(39)19-7-5-10-32-13-19)46-24(22)34-12-9-21(36)35(29(34)41)16-43-28(40)20-8-6-11-33-14-20/h5-14,17-18,22-24H,15-16H2,1-4H3/t22-,23+,24-,30-/m1/s1
InChIKeyXOWAJIMUSUAEFP-UTSVKBTJSA-N
MW642.59 g/mol
LogP1.80
Rot. Bonds11

About [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate

[(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate (PubChem CID 177261004) has the molecular formula C30H31FN4O11 and a molecular weight of 642.59 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate
PubChem CID177261004
Molecular FormulaC30H31FN4O11
Molecular Weight642.59 g/mol
Exact Mass642.20
IUPAC Name[(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate
SMILESCC(C)C(=O)O[C@H]1[C@H](n2ccc(=O)n(COC(=O)c3cccnc3)c2=O)O[C@](F)(COC(=O)c2cccnc2)[C@H]1OC(=O)C(C)C
InChIInChI=1S/C30H31FN4O11/c1-17(2)25(37)44-22-23(45-26(38)18(3)4)30(31,15-42-27(39)19-7-5-10-32-13-19)46-24(22)34-12-9-21(36)35(29(34)41)16-43-28(40)20-8-6-11-33-14-20/h5-14,17-18,22-24H,15-16H2,1-4H3/t22-,23+,24-,30-/m1/s1
InChIKeyXOWAJIMUSUAEFP-UTSVKBTJSA-N
XLogP1.80
TPSA184.21 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.59
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate (CID 177261004) is [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate is CC(C)C(=O)O[C@H]1[C@H](n2ccc(=O)n(COC(=O)c3cccnc3)c2=O)O[C@](F)(COC(=O)c2cccnc2)[C@H]1OC(=O)C(C)C.
What is the InChIKey of [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate?
The InChIKey is XOWAJIMUSUAEFP-UTSVKBTJSA-N. The full InChI is InChI=1S/C30H31FN4O11/c1-17(2)25(37)44-22-23(45-26(38)18(3)4)30(31,15-42-27(39)19-7-5-10-32-13-19)46-24(22)34-12-9-21(36)35(29(34)41)16-43-28(40)20-8-6-11-33-14-20/h5-14,17-18,22-24H,15-16H2,1-4H3/t22-,23+,24-,30-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate?
[(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate has a molecular weight of 642.59 g/mol, XLogP of 1.80, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 177261004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).