[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-fluoro-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl] hydrogen phosphate

C16H25FN2O16P2 — CID 121487648

About [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-fluoro-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-fluoro-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl] hydrogen phosphate (PubChem CID 121487648) has the molecular formula C16H25FN2O16P2 and a molecular weight of 582.32 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-fluoro-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-fluoro-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl] hydrogen phosphate
• PubChem CID: 121487648
• Molecular Formula: C16H25FN2O16P2
• Molecular Weight: 582.32 g/mol
• Exact Mass: 582.07
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-fluoro-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl] hydrogen phosphate
• SMILES: COCC1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(F)C(O)C1O
• InChI: InChI=1S/C16H25FN2O16P2/c1-30-4-6-10(21)12(23)9(17)15(33-6)34-37(28,29)35-36(26,27)31-5-7-11(22)13(24)14(32-7)19-3-2-8(20)18-16(19)25/h2-3,6-7,9-15,21-24H,4-5H2,1H3,(H,26,27)(H,28,29)(H,18,20,25)/t6?,7-,9?,10?,11-,12?,13-,14-,15?/m1/s1
• InChIKey: DTRIKGQYYIWBMX-CEYUHCAPSA-N
• XLogP: -3.16
• TPSA: 265.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.32
LogP ≤ 5	-3.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-fluoro-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-fluoro-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl] hydrogen phosphate (CID 121487648) is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-fluoro-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-fluoro-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-fluoro-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl] hydrogen phosphate is COCC1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(F)C(O)C1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-fluoro-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl] hydrogen phosphate?

The InChIKey is DTRIKGQYYIWBMX-CEYUHCAPSA-N. The full InChI is InChI=1S/C16H25FN2O16P2/c1-30-4-6-10(21)12(23)9(17)15(33-6)34-37(28,29)35-36(26,27)31-5-7-11(22)13(24)14(32-7)19-3-2-8(20)18-16(19)25/h2-3,6-7,9-15,21-24H,4-5H2,1H3,(H,26,27)(H,28,29)(H,18,20,25)/t6?,7-,9?,10?,11-,12?,13-,14-,15?/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-fluoro-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-fluoro-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl] hydrogen phosphate has a molecular weight of 582.32 g/mol, XLogP of -3.16, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-fluoro-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 121487648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).