[1-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-fluorophosphinic acid

C25H38FN10O19P3 — CID 137192326

About [1-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-fluorophosphinic acid

[1-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-fluorophosphinic acid (PubChem CID 137192326) has the molecular formula C25H38FN10O19P3 and a molecular weight of 894.55 g/mol. Its IUPAC name is [1-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-fluorophosphinic acid.

Molecular Properties

• Compound Name: [1-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-fluorophosphinic acid
• PubChem CID: 137192326
• Molecular Formula: C25H38FN10O19P3
• Molecular Weight: 894.55 g/mol
• Exact Mass: 894.15
• IUPAC Name: [1-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-fluorophosphinic acid
• SMILES: CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@H]2O[C@@H](N3CN(C)c4c3nc(N)[nH]c4=O)[C@H](O)[C@@H]2O)OP(=O)(O)F)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C25H38FN10O19P3/c1-34-8-36(19-13(34)21(41)33-25(28)31-19)22-16(39)14(37)10(53-22)5-51-57(44,45)49-3-9(55-56(26,42)43)4-50-58(46,47)52-6-11-15(38)17(48-2)23(54-11)35-7-29-12-18(35)30-24(27)32-20(12)40/h7,9-11,14-17,22-23,37-39H,3-6,8H2,1-2H3,(H,42,43)(H,44,45)(H,46,47)(H3,27,30,32,40)(H3,28,31,33,41)/t9?,10-,11-,14-,15-,16-,17-,22-,23-/m1/s1
• InChIKey: NMQVMSBCSFOBAM-UCQUZSFASA-N
• XLogP: -3.28
• TPSA: 414.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.55
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-fluorophosphinic acid?

The IUPAC name of [1-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-fluorophosphinic acid (CID 137192326) is [1-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-fluorophosphinic acid.

What is the SMILES notation for [1-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-fluorophosphinic acid?

The canonical SMILES for [1-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-fluorophosphinic acid is CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@H]2O[C@@H](N3CN(C)c4c3nc(N)[nH]c4=O)[C@H](O)[C@@H]2O)OP(=O)(O)F)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [1-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-fluorophosphinic acid?

The InChIKey is NMQVMSBCSFOBAM-UCQUZSFASA-N. The full InChI is InChI=1S/C25H38FN10O19P3/c1-34-8-36(19-13(34)21(41)33-25(28)31-19)22-16(39)14(37)10(53-22)5-51-57(44,45)49-3-9(55-56(26,42)43)4-50-58(46,47)52-6-11-15(38)17(48-2)23(54-11)35-7-29-12-18(35)30-24(27)32-20(12)40/h7,9-11,14-17,22-23,37-39H,3-6,8H2,1-2H3,(H,42,43)(H,44,45)(H,46,47)(H3,27,30,32,40)(H3,28,31,33,41)/t9?,10-,11-,14-,15-,16-,17-,22-,23-/m1/s1.

What are the key properties of [1-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-fluorophosphinic acid?

[1-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-fluorophosphinic acid has a molecular weight of 894.55 g/mol, XLogP of -3.28, 17 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypropan-2-yl]oxy-fluorophosphinic acid is sourced from PubChem (CID 137192326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).