[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-hydroxy-2,4-dioxoimidazolidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

C27H36N10O17P2 — CID 10582724

About [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-hydroxy-2,4-dioxoimidazolidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-hydroxy-2,4-dioxoimidazolidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 10582724) has the molecular formula C27H36N10O17P2 and a molecular weight of 834.59 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-hydroxy-2,4-dioxoimidazolidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-hydroxy-2,4-dioxoimidazolidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 10582724
• Molecular Formula: C27H36N10O17P2
• Molecular Weight: 834.59 g/mol
• Exact Mass: 834.17
• IUPAC Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-hydroxy-2,4-dioxoimidazolidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
• SMILES: Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](N4C(=O)NC(=O)C4O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO)O2)c(=O)n1
• InChI: InChI=1S/C27H36N10O17P2/c28-17-1-2-35(26(42)33-17)18-3-11(39)15(51-18)7-48-55(44,45)54-13-5-20(37-25(41)24(40)34-27(37)43)52-16(13)8-49-56(46,47)53-12-4-19(50-14(12)6-38)36-10-32-21-22(29)30-9-31-23(21)36/h1-2,9-16,18-20,25,38-39,41H,3-8H2,(H,44,45)(H,46,47)(H2,28,33,42)(H2,29,30,31)(H,34,40,43)/t11-,12-,13-,14+,15+,16+,18+,19+,20+,25?/m0/s1
• InChIKey: LZUPWLGGWPGJEU-CLHHPALZSA-N
• XLogP: -2.83
• TPSA: 379.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.59
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-hydroxy-2,4-dioxoimidazolidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-hydroxy-2,4-dioxoimidazolidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (CID 10582724) is [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-hydroxy-2,4-dioxoimidazolidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-hydroxy-2,4-dioxoimidazolidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-hydroxy-2,4-dioxoimidazolidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](N4C(=O)NC(=O)C4O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO)O2)c(=O)n1.

What is the InChIKey of [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-hydroxy-2,4-dioxoimidazolidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The InChIKey is LZUPWLGGWPGJEU-CLHHPALZSA-N. The full InChI is InChI=1S/C27H36N10O17P2/c28-17-1-2-35(26(42)33-17)18-3-11(39)15(51-18)7-48-55(44,45)54-13-5-20(37-25(41)24(40)34-27(37)43)52-16(13)8-49-56(46,47)53-12-4-19(50-14(12)6-38)36-10-32-21-22(29)30-9-31-23(21)36/h1-2,9-16,18-20,25,38-39,41H,3-8H2,(H,44,45)(H,46,47)(H2,28,33,42)(H2,29,30,31)(H,34,40,43)/t11-,12-,13-,14+,15+,16+,18+,19+,20+,25?/m0/s1.

What are the key properties of [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-hydroxy-2,4-dioxoimidazolidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-hydroxy-2,4-dioxoimidazolidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 834.59 g/mol, XLogP of -2.83, 14 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-hydroxy-2,4-dioxoimidazolidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 10582724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).