[[(2R,3S,4R,5S)-5-(1,6-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H19N2O15P3 — CID 172685038

About [[(2R,3S,4R,5S)-5-(1,6-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5S)-5-(1,6-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 172685038) has the molecular formula C11H19N2O15P3 and a molecular weight of 512.19 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-5-(1,6-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5S)-5-(1,6-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 172685038
• Molecular Formula: C11H19N2O15P3
• Molecular Weight: 512.19 g/mol
• Exact Mass: 512.00
• IUPAC Name: [[(2R,3S,4R,5S)-5-(1,6-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1c([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c(=O)n1C
• InChI: InChI=1S/C11H19N2O15P3/c1-4-6(10(16)12-11(17)13(4)2)9-8(15)7(14)5(26-9)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h5,7-9,14-15H,3H2,1-2H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t5-,7-,8-,9+/m1/s1
• InChIKey: AXOHNCCYERVVTF-YYNOVJQHSA-N
• XLogP: -2.11
• TPSA: 264.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	512.19
LogP ≤ 5	-2.11
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-(1,6-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5S)-5-(1,6-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 172685038) is [[(2R,3S,4R,5S)-5-(1,6-dimethyl-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-(1,6-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5S)-5-(1,6-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1c([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c(=O)n1C.

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

The InChIKey is AXOHNCCYERVVTF-YYNOVJQHSA-N. The full InChI is InChI=1S/C11H19N2O15P3/c1-4-6(10(16)12-11(17)13(4)2)9-8(15)7(14)5(26-9)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h5,7-9,14-15H,3H2,1-2H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t5-,7-,8-,9+/m1/s1.

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

[[(2R,3S,4R,5S)-5-(1,6-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 512.19 g/mol, XLogP of -2.11, 8 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-(1,6-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 172685038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).