[[(2R,3S,4R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H16N3O15P3 — CID 146173775

About [[(2R,3S,4R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 146173775) has the molecular formula C11H16N3O15P3 and a molecular weight of 523.18 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 146173775
• Molecular Formula: C11H16N3O15P3
• Molecular Weight: 523.18 g/mol
• Exact Mass: 522.98
• IUPAC Name: [[(2R,3S,4R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: N#CCn1cc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H16N3O15P3/c12-1-2-14-3-5(10(17)13-11(14)18)9-8(16)7(15)6(27-9)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,6-9,15-16H,2,4H2,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21)/t6-,7-,8-,9+/m1/s1
• InChIKey: APFUIKXIHGFHAX-BGZDPUMWSA-N
• XLogP: -2.43
• TPSA: 288.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	523.18
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 146173775) is [[(2R,3S,4R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is N#CCn1cc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.

What is the InChIKey of [[(2R,3S,4R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is APFUIKXIHGFHAX-BGZDPUMWSA-N. The full InChI is InChI=1S/C11H16N3O15P3/c12-1-2-14-3-5(10(17)13-11(14)18)9-8(16)7(15)6(27-9)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,6-9,15-16H,2,4H2,(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21)/t6-,7-,8-,9+/m1/s1.

What are the key properties of [[(2R,3S,4R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,4R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 523.18 g/mol, XLogP of -2.43, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5S)-5-[1-(cyanomethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 146173775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).