[(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate

C22H31N5O9 — CID 136898123

About [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate

[(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate (PubChem CID 136898123) has the molecular formula C22H31N5O9 and a molecular weight of 509.52 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
• PubChem CID: 136898123
• Molecular Formula: C22H31N5O9
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.21
• IUPAC Name: [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
• SMILES: CCOCO[C@@H]1[C@H](O)[C@@H](COC(=O)CCC(C)=O)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
• InChI: InChI=1S/C22H31N5O9/c1-5-33-10-35-17-16(30)13(8-34-14(29)7-6-12(4)28)36-21(17)27-9-23-15-18(27)24-22(26-20(15)32)25-19(31)11(2)3/h9,11,13,16-17,21,30H,5-8,10H2,1-4H3,(H2,24,25,26,31,32)/t13-,16-,17-,21-/m1/s1
• InChIKey: VPOOQQNIFGUWCK-TXRZWFJJSA-N
• XLogP: 0.26
• TPSA: 183.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate?

The IUPAC name of [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate (CID 136898123) is [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate?

The canonical SMILES for [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate is CCOCO[C@@H]1[C@H](O)[C@@H](COC(=O)CCC(C)=O)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.

What is the InChIKey of [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate?

The InChIKey is VPOOQQNIFGUWCK-TXRZWFJJSA-N. The full InChI is InChI=1S/C22H31N5O9/c1-5-33-10-35-17-16(30)13(8-34-14(29)7-6-12(4)28)36-21(17)27-9-23-15-18(27)24-22(26-20(15)32)25-19(31)11(2)3/h9,11,13,16-17,21,30H,5-8,10H2,1-4H3,(H2,24,25,26,31,32)/t13-,16-,17-,21-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate?

[(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate has a molecular weight of 509.52 g/mol, XLogP of 0.26, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate is sourced from PubChem (CID 136898123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).