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

C16H27N2O15P3 — CID 175822383

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

[[(2R,3S,4R,5S)-5-[1-(cyclohexylmethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 175822383) has the molecular formula C16H27N2O15P3 and a molecular weight of 580.31 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-5-[1-(cyclohexylmethyl)-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-(cyclohexylmethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 175822383
• Molecular Formula: C16H27N2O15P3
• Molecular Weight: 580.31 g/mol
• Exact Mass: 580.06
• IUPAC Name: [[(2R,3S,4R,5S)-5-[1-(cyclohexylmethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=c1[nH]c(=O)n(CC2CCCCC2)cc1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C16H27N2O15P3/c19-12-11(8-30-35(26,27)33-36(28,29)32-34(23,24)25)31-14(13(12)20)10-7-18(16(22)17-15(10)21)6-9-4-2-1-3-5-9/h7,9,11-14,19-20H,1-6,8H2,(H,26,27)(H,28,29)(H,17,21,22)(H2,23,24,25)/t11-,12-,13-,14+/m1/s1
• InChIKey: QUGCQPFLZDJWBX-SYQHCUMBSA-N
• XLogP: -0.38
• TPSA: 264.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.31
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 175822383) is [[(2R,3S,4R,5S)-5-[1-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1[nH]c(=O)n(CC2CCCCC2)cc1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.

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

The InChIKey is QUGCQPFLZDJWBX-SYQHCUMBSA-N. The full InChI is InChI=1S/C16H27N2O15P3/c19-12-11(8-30-35(26,27)33-36(28,29)32-34(23,24)25)31-14(13(12)20)10-7-18(16(22)17-15(10)21)6-9-4-2-1-3-5-9/h7,9,11-14,19-20H,1-6,8H2,(H,26,27)(H,28,29)(H,17,21,22)(H2,23,24,25)/t11-,12-,13-,14+/m1/s1.

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

[[(2R,3S,4R,5S)-5-[1-(cyclohexylmethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 580.31 g/mol, XLogP of -0.38, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5S)-5-[1-(cyclohexylmethyl)-2,4-dioxopyrimidin-5-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 175822383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).