[(2R,3R,4R,5R)-5-[8-(4-formylphenyl)-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C33H41N5O10 — CID 135514513

About [(2R,3R,4R,5R)-5-[8-(4-formylphenyl)-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[(2R,3R,4R,5R)-5-[8-(4-formylphenyl)-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 135514513) has the molecular formula C33H41N5O10 and a molecular weight of 667.72 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[8-(4-formylphenyl)-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-[8-(4-formylphenyl)-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• PubChem CID: 135514513
• Molecular Formula: C33H41N5O10
• Molecular Weight: 667.72 g/mol
• Exact Mass: 667.29
• IUPAC Name: [(2R,3R,4R,5R)-5-[8-(4-formylphenyl)-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)Nc1nc2c(nc(-c3ccc(C=O)cc3)n2[C@@H]2O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)c(=O)[nH]1
• InChI: InChI=1S/C33H41N5O10/c1-15(2)27(40)36-33-35-26-22(28(41)37-33)34-25(20-11-9-19(13-39)10-12-20)38(26)29-24(48-32(44)18(7)8)23(47-31(43)17(5)6)21(46-29)14-45-30(42)16(3)4/h9-13,15-18,21,23-24,29H,14H2,1-8H3,(H2,35,36,37,40,41)/t21-,23-,24-,29-/m1/s1
• InChIKey: WDYBENJYGOYSFE-LQLFOZJWSA-N
• XLogP: 3.43
• TPSA: 197.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.72
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[8-(4-formylphenyl)-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-[8-(4-formylphenyl)-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 135514513) is [(2R,3R,4R,5R)-5-[8-(4-formylphenyl)-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-[8-(4-formylphenyl)-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-[8-(4-formylphenyl)-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)Nc1nc2c(nc(-c3ccc(C=O)cc3)n2[C@@H]2O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)c(=O)[nH]1.

What is the InChIKey of [(2R,3R,4R,5R)-5-[8-(4-formylphenyl)-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The InChIKey is WDYBENJYGOYSFE-LQLFOZJWSA-N. The full InChI is InChI=1S/C33H41N5O10/c1-15(2)27(40)36-33-35-26-22(28(41)37-33)34-25(20-11-9-19(13-39)10-12-20)38(26)29-24(48-32(44)18(7)8)23(47-31(43)17(5)6)21(46-29)14-45-30(42)16(3)4/h9-13,15-18,21,23-24,29H,14H2,1-8H3,(H2,35,36,37,40,41)/t21-,23-,24-,29-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-[8-(4-formylphenyl)-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

[(2R,3R,4R,5R)-5-[8-(4-formylphenyl)-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 667.72 g/mol, XLogP of 3.43, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-[8-(4-formylphenyl)-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 135514513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).