[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl [3-methoxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate

C19H25FN3O11P — CID 171528668

IUPAC[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl [3-methoxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate
SMILESCOCC(COP(=O)(O)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OCc1cccnc1
InChIInChI=1S/C19H25FN3O11P/c1-30-9-13(31-8-12-3-2-5-21-7-12)10-32-35(28,29)33-11-19(20)16(26)15(25)17(34-19)23-6-4-14(24)22-18(23)27/h2-7,13,15-17,25-26H,8-11H2,1H3,(H,28,29)(H,22,24,27)/t13?,15-,16+,17-,19-/m1/s1
InChIKeyCOBFEXIWEGROGH-ZDODLEKNSA-N
MW521.39 g/mol
LogP-0.79
Rot. Bonds12

About [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl [3-methoxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate

[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl [3-methoxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate (PubChem CID 171528668) has the molecular formula C19H25FN3O11P and a molecular weight of 521.39 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl [3-methoxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl [3-methoxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate
PubChem CID171528668
Molecular FormulaC19H25FN3O11P
Molecular Weight521.39 g/mol
Exact Mass521.12
IUPAC Name[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl [3-methoxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate
SMILESCOCC(COP(=O)(O)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OCc1cccnc1
InChIInChI=1S/C19H25FN3O11P/c1-30-9-13(31-8-12-3-2-5-21-7-12)10-32-35(28,29)33-11-19(20)16(26)15(25)17(34-19)23-6-4-14(24)22-18(23)27/h2-7,13,15-17,25-26H,8-11H2,1H3,(H,28,29)(H,22,24,27)/t13?,15-,16+,17-,19-/m1/s1
InChIKeyCOBFEXIWEGROGH-ZDODLEKNSA-N
XLogP-0.79
TPSA191.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.39
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl [3-methoxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl [3-methoxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate?
The IUPAC name of [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl [3-methoxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate (CID 171528668) is [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl [3-methoxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate.
What is the SMILES notation for [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl [3-methoxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate?
The canonical SMILES for [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl [3-methoxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate is COCC(COP(=O)(O)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OCc1cccnc1.
What is the InChIKey of [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl [3-methoxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate?
The InChIKey is COBFEXIWEGROGH-ZDODLEKNSA-N. The full InChI is InChI=1S/C19H25FN3O11P/c1-30-9-13(31-8-12-3-2-5-21-7-12)10-32-35(28,29)33-11-19(20)16(26)15(25)17(34-19)23-6-4-14(24)22-18(23)27/h2-7,13,15-17,25-26H,8-11H2,1H3,(H,28,29)(H,22,24,27)/t13?,15-,16+,17-,19-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl [3-methoxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate?
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl [3-methoxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate has a molecular weight of 521.39 g/mol, XLogP of -0.79, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl [3-methoxy-2-(pyridin-3-ylmethoxy)propyl] hydrogen phosphate is sourced from PubChem (CID 171528668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).