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

C9H14IN2O15P3 — CID 175949831

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

[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-iodomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 175949831) has the molecular formula C9H14IN2O15P3 and a molecular weight of 610.04 g/mol. Its IUPAC name is [[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-iodomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-iodomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 175949831
• Molecular Formula: C9H14IN2O15P3
• Molecular Weight: 610.04 g/mol
• Exact Mass: 609.87
• IUPAC Name: [[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-iodomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](C(I)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C9H14IN2O15P3/c10-7(25-29(20,21)27-30(22,23)26-28(17,18)19)6-4(14)5(15)8(24-6)12-2-1-3(13)11-9(12)16/h1-2,4-8,14-15H,(H,20,21)(H,22,23)(H,11,13,16)(H2,17,18,19)/t4-,5+,6-,7?,8+/m0/s1
• InChIKey: XJFACIUWEVVJFY-RCYBNZJXSA-N
• XLogP: -1.74
• TPSA: 264.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.04
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-iodomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 175949831) is [[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-iodomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-iodomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1ccn([C@@H]2O[C@H](C(I)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.

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

The InChIKey is XJFACIUWEVVJFY-RCYBNZJXSA-N. The full InChI is InChI=1S/C9H14IN2O15P3/c10-7(25-29(20,21)27-30(22,23)26-28(17,18)19)6-4(14)5(15)8(24-6)12-2-1-3(13)11-9(12)16/h1-2,4-8,14-15H,(H,20,21)(H,22,23)(H,11,13,16)(H2,17,18,19)/t4-,5+,6-,7?,8+/m0/s1.

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

[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-iodomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 610.04 g/mol, XLogP of -1.74, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-iodomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 175949831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).