[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate

C20H26N7O11P — CID 504581

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate (PubChem CID 504581) has the molecular formula C20H26N7O11P and a molecular weight of 571.44 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate
• PubChem CID: 504581
• Molecular Formula: C20H26N7O11P
• Molecular Weight: 571.44 g/mol
• Exact Mass: 571.14
• IUPAC Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate
• SMILES: CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H26N7O11P/c1-34-16-15(10(5-28)37-19(16)26-3-2-12(30)25-20(26)31)38-39(32,33)35-6-11-9(29)4-13(36-11)27-8-24-14-17(21)22-7-23-18(14)27/h2-3,7-11,13,15-16,19,28-29H,4-6H2,1H3,(H,32,33)(H2,21,22,23)(H,25,30,31)/t9-,10+,11+,13+,15+,16+,19+/m0/s1
• InChIKey: MWKYEOGPKCULOQ-LTONJGMGSA-N
• XLogP: -1.99
• TPSA: 248.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.44
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate (CID 504581) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate is CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate?

The InChIKey is MWKYEOGPKCULOQ-LTONJGMGSA-N. The full InChI is InChI=1S/C20H26N7O11P/c1-34-16-15(10(5-28)37-19(16)26-3-2-12(30)25-20(26)31)38-39(32,33)35-6-11-9(29)4-13(36-11)27-8-24-14-17(21)22-7-23-18(14)27/h2-3,7-11,13,15-16,19,28-29H,4-6H2,1H3,(H,32,33)(H2,21,22,23)(H,25,30,31)/t9-,10+,11+,13+,15+,16+,19+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate?

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate has a molecular weight of 571.44 g/mol, XLogP of -1.99, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 504581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).