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

C27H37N5O11 — CID 135533323

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

[(2R,3R,4R,5R)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate (PubChem CID 135533323) has the molecular formula C27H37N5O11 and a molecular weight of 607.62 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
• PubChem CID: 135533323
• Molecular Formula: C27H37N5O11
• Molecular Weight: 607.62 g/mol
• Exact Mass: 607.25
• IUPAC Name: [(2R,3R,4R,5R)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
• SMILES: COCCO[C@@H]1[C@H](OC(=O)CCC(C)=O)[C@@H](COC(=O)CCC(C)=O)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
• InChI: InChI=1S/C27H37N5O11/c1-14(2)24(37)30-27-29-23-20(25(38)31-27)28-13-32(23)26-22(40-11-10-39-5)21(43-19(36)9-7-16(4)34)17(42-26)12-41-18(35)8-6-15(3)33/h13-14,17,21-22,26H,6-12H2,1-5H3,(H2,29,30,31,37,38)/t17-,21-,22-,26-/m1/s1
• InChIKey: UJFSZIXVRMGYND-RZJPEOLTSA-N
• XLogP: 0.84
• TPSA: 207.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.62
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5R)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate (CID 135533323) is [(2R,3R,4R,5R)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate.

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

The canonical SMILES for [(2R,3R,4R,5R)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate is COCCO[C@@H]1[C@H](OC(=O)CCC(C)=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-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate?

The InChIKey is UJFSZIXVRMGYND-RZJPEOLTSA-N. The full InChI is InChI=1S/C27H37N5O11/c1-14(2)24(37)30-27-29-23-20(25(38)31-27)28-13-32(23)26-22(40-11-10-39-5)21(43-19(36)9-7-16(4)34)17(42-26)12-41-18(35)8-6-15(3)33/h13-14,17,21-22,26H,6-12H2,1-5H3,(H2,29,30,31,37,38)/t17-,21-,22-,26-/m1/s1.

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

[(2R,3R,4R,5R)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate has a molecular weight of 607.62 g/mol, XLogP of 0.84, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate is sourced from PubChem (CID 135533323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).