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

C16H23N3O13P2 — CID 44627805

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

azane;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (4-methoxyphenyl) hydrogen phosphate (PubChem CID 44627805) has the molecular formula C16H23N3O13P2 and a molecular weight of 527.32 g/mol. Its IUPAC name is azane;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (4-methoxyphenyl) hydrogen phosphate.

Molecular Properties

• Compound Name: azane;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (4-methoxyphenyl) hydrogen phosphate
• PubChem CID: 44627805
• Molecular Formula: C16H23N3O13P2
• Molecular Weight: 527.32 g/mol
• Exact Mass: 527.07
• IUPAC Name: azane;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (4-methoxyphenyl) hydrogen phosphate
• SMILES: COc1ccc(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1.N
• InChI: InChI=1S/C16H20N2O13P2.H3N/c1-27-9-2-4-10(5-3-9)30-33(25,26)31-32(23,24)28-8-11-13(20)14(21)15(29-11)18-7-6-12(19)17-16(18)22;/h2-7,11,13-15,20-21H,8H2,1H3,(H,23,24)(H,25,26)(H,17,19,22);1H3/t11-,13-,14-,15-;/m1./s1
• InChIKey: NGJDHTAKGAEQBP-MOAMTLHQSA-N
• XLogP: -0.36
• TPSA: 251.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	527.32
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	6
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 azane;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (4-methoxyphenyl) hydrogen phosphate?

The IUPAC name of azane;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (4-methoxyphenyl) hydrogen phosphate (CID 44627805) is azane;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (4-methoxyphenyl) hydrogen phosphate.

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

The canonical SMILES for azane;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (4-methoxyphenyl) hydrogen phosphate is COc1ccc(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1.N.

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

The InChIKey is NGJDHTAKGAEQBP-MOAMTLHQSA-N. The full InChI is InChI=1S/C16H20N2O13P2.H3N/c1-27-9-2-4-10(5-3-9)30-33(25,26)31-32(23,24)28-8-11-13(20)14(21)15(29-11)18-7-6-12(19)17-16(18)22;/h2-7,11,13-15,20-21H,8H2,1H3,(H,23,24)(H,25,26)(H,17,19,22);1H3/t11-,13-,14-,15-;/m1./s1.

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

azane;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (4-methoxyphenyl) hydrogen phosphate has a molecular weight of 527.32 g/mol, XLogP of -0.36, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (4-methoxyphenyl) hydrogen phosphate is sourced from PubChem (CID 44627805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).