[[(2R,3R,5R)-5-[3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium

C17H17FN3O12P2+ — CID 122660007

About [[(2R,3R,5R)-5-[3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium

[[(2R,3R,5R)-5-[3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium (PubChem CID 122660007) has the molecular formula C17H17FN3O12P2+ and a molecular weight of 536.28 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-[3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
• PubChem CID: 122660007
• Molecular Formula: C17H17FN3O12P2+
• Molecular Weight: 536.28 g/mol
• Exact Mass: 536.03
• IUPAC Name: [[(2R,3R,5R)-5-[3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O[P+](=O)O)[C@H](O)C2O)c(=O)n1Cc1noc2c(F)cccc12
• InChI: InChI=1S/C17H16FN3O12P2/c18-9-3-1-2-8-10(19-32-15(8)9)6-21-12(22)4-5-20(17(21)25)16-14(24)13(23)11(31-16)7-30-35(28,29)33-34(26)27/h1-5,11,13-14,16,23-24H,6-7H2,(H-,26,27,28,29)/p+1/t11-,13+,14?,16-/m1/s1
• InChIKey: RNGCJTIGZQXTLA-MQMUZWCOSA-O
• XLogP: -0.26
• TPSA: 212.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.28
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	4
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 [[(2R,3R,5R)-5-[3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [[(2R,3R,5R)-5-[3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium (CID 122660007) is [[(2R,3R,5R)-5-[3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [[(2R,3R,5R)-5-[3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [[(2R,3R,5R)-5-[3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O[P+](=O)O)[C@H](O)C2O)c(=O)n1Cc1noc2c(F)cccc12.

What is the InChIKey of [[(2R,3R,5R)-5-[3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium?

The InChIKey is RNGCJTIGZQXTLA-MQMUZWCOSA-O. The full InChI is InChI=1S/C17H16FN3O12P2/c18-9-3-1-2-8-10(19-32-15(8)9)6-21-12(22)4-5-20(17(21)25)16-14(24)13(23)11(31-16)7-30-35(28,29)33-34(26)27/h1-5,11,13-14,16,23-24H,6-7H2,(H-,26,27,28,29)/p+1/t11-,13+,14?,16-/m1/s1.

What are the key properties of [[(2R,3R,5R)-5-[3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium?

[[(2R,3R,5R)-5-[3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium has a molecular weight of 536.28 g/mol, XLogP of -0.26, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-[3-[(7-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 122660007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).