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

C34H25FN6O11 — CID 177261224

IUPAC[(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate
SMILESO=C(OCn1c(=O)ccn([C@@H]2O[C@](F)(COC(=O)c3cccnc3)[C@@H](OC(=O)c3cccnc3)[C@H]2OC(=O)c2cccnc2)c1=O)c1cccnc1
InChIInChI=1S/C34H25FN6O11/c35-34(19-48-29(43)21-5-1-10-36-15-21)27(51-32(46)24-8-4-13-39-18-24)26(50-31(45)23-7-3-12-38-17-23)28(52-34)40-14-9-25(42)41(33(40)47)20-49-30(44)22-6-2-11-37-16-22/h1-18,26-28H,19-20H2/t26-,27+,28-,34-/m1/s1
InChIKeyFKRYULIKEFWPKG-VTRVSUCGSA-N
MW712.60 g/mol
LogP1.91
Rot. Bonds11

About [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(pyridine-3-carbonyloxy)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(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate (PubChem CID 177261224) has the molecular formula C34H25FN6O11 and a molecular weight of 712.60 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(pyridine-3-carbonyloxy)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(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate
PubChem CID177261224
Molecular FormulaC34H25FN6O11
Molecular Weight712.60 g/mol
Exact Mass712.16
IUPAC Name[(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate
SMILESO=C(OCn1c(=O)ccn([C@@H]2O[C@](F)(COC(=O)c3cccnc3)[C@@H](OC(=O)c3cccnc3)[C@H]2OC(=O)c2cccnc2)c1=O)c1cccnc1
InChIInChI=1S/C34H25FN6O11/c35-34(19-48-29(43)21-5-1-10-36-15-21)27(51-32(46)24-8-4-13-39-18-24)26(50-31(45)23-7-3-12-38-17-23)28(52-34)40-14-9-25(42)41(33(40)47)20-49-30(44)22-6-2-11-37-16-22/h1-18,26-28H,19-20H2/t26-,27+,28-,34-/m1/s1
InChIKeyFKRYULIKEFWPKG-VTRVSUCGSA-N
XLogP1.91
TPSA209.99 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.60
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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(2S,4S,5S,3R)-2,5-bis(3-pyridylcarbonyloxymethyl)-2-hydroxy-4-(3-pyridylcarbon yloxy)oxolan-3-yl pyridine-3-carboxylate
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[3-[(3aS,4S,6R,6aR)-4-fluoro-4-(2-methylpropanoyloxymethyl)-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
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[3-[(2R,3R,4S,5S)-5-fluoro-3,4-di(propanoyloxy)-5-(propanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
CID 177261001
[(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

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(pyridine-3-carbonyloxy)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(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate (CID 177261224) is [(2S,3S,4R,5R)-5-[2,4-dioxo-3-(pyridine-3-carbonyloxymethyl)pyrimidin-1-yl]-2-fluoro-3,4-bis(pyridine-3-carbonyloxy)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(pyridine-3-carbonyloxy)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(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate is O=C(OCn1c(=O)ccn([C@@H]2O[C@](F)(COC(=O)c3cccnc3)[C@@H](OC(=O)c3cccnc3)[C@H]2OC(=O)c2cccnc2)c1=O)c1cccnc1.
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(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate?
The InChIKey is FKRYULIKEFWPKG-VTRVSUCGSA-N. The full InChI is InChI=1S/C34H25FN6O11/c35-34(19-48-29(43)21-5-1-10-36-15-21)27(51-32(46)24-8-4-13-39-18-24)26(50-31(45)23-7-3-12-38-17-23)28(52-34)40-14-9-25(42)41(33(40)47)20-49-30(44)22-6-2-11-37-16-22/h1-18,26-28H,19-20H2/t26-,27+,28-,34-/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(pyridine-3-carbonyloxy)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(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate has a molecular weight of 712.60 g/mol, XLogP of 1.91, 11 rotatable bonds, 0 hydrogen bond donors, and 17 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(pyridine-3-carbonyloxy)oxolan-2-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 177261224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).