[(2R,3R,4S,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C17H19F2IN2O12P2 — CID 163718872

About [(2R,3R,4S,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3R,4S,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 163718872) has the molecular formula C17H19F2IN2O12P2 and a molecular weight of 670.19 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 163718872
• Molecular Formula: C17H19F2IN2O12P2
• Molecular Weight: 670.19 g/mol
• Exact Mass: 669.94
• IUPAC Name: [(2R,3R,4S,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: O=c1c(I)cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)n1CC(F)(F)c1ccccc1
• InChI: InChI=1S/C17H19F2IN2O12P2/c18-17(19,9-4-2-1-3-5-9)8-22-14(25)10(20)6-21(16(22)26)15-13(24)12(23)11(33-15)7-32-36(30,31)34-35(27,28)29/h1-6,11-13,15,23-24H,7-8H2,(H,30,31)(H2,27,28,29)/t11-,12+,13+,15-/m1/s1
• InChIKey: KPSRTYGRQFROFB-UKTARXLSSA-N
• XLogP: 0.25
• TPSA: 206.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.19
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 163718872) is [(2R,3R,4S,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

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

The canonical SMILES for [(2R,3R,4S,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is O=c1c(I)cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)n1CC(F)(F)c1ccccc1.

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

The InChIKey is KPSRTYGRQFROFB-UKTARXLSSA-N. The full InChI is InChI=1S/C17H19F2IN2O12P2/c18-17(19,9-4-2-1-3-5-9)8-22-14(25)10(20)6-21(16(22)26)15-13(24)12(23)11(33-15)7-32-36(30,31)34-35(27,28)29/h1-6,11-13,15,23-24H,7-8H2,(H,30,31)(H2,27,28,29)/t11-,12+,13+,15-/m1/s1.

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

[(2R,3R,4S,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 670.19 g/mol, XLogP of 0.25, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 163718872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).