9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(1-morpholin-4-ylethylideneamino)-1H-purin-6-one

C16H22N6O5 — CID 136994849

About 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(1-morpholin-4-ylethylideneamino)-1H-purin-6-one

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(1-morpholin-4-ylethylideneamino)-1H-purin-6-one (PubChem CID 136994849) has the molecular formula C16H22N6O5 and a molecular weight of 378.39 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(1-morpholin-4-ylethylideneamino)-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(1-morpholin-4-ylethylideneamino)-1H-purin-6-one
• PubChem CID: 136994849
• Molecular Formula: C16H22N6O5
• Molecular Weight: 378.39 g/mol
• Exact Mass: 378.17
• IUPAC Name: 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(1-morpholin-4-ylethylideneamino)-1H-purin-6-one
• SMILES: CC(=Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1)N1CCOCC1
• InChI: InChI=1S/C16H22N6O5/c1-9(21-2-4-26-5-3-21)18-16-19-14-13(15(25)20-16)17-8-22(14)12-6-10(24)11(7-23)27-12/h8,10-12,23-24H,2-7H2,1H3,(H,19,20,25)/t10-,11+,12+/m0/s1
• InChIKey: SBGSUKMCGAEMMR-QJPTWQEYSA-N
• XLogP: -0.86
• TPSA: 138.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.39
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(1-morpholin-4-ylethylideneamino)-1H-purin-6-one?

The IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(1-morpholin-4-ylethylideneamino)-1H-purin-6-one (CID 136994849) is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(1-morpholin-4-ylethylideneamino)-1H-purin-6-one.

What is the SMILES notation for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(1-morpholin-4-ylethylideneamino)-1H-purin-6-one?

The canonical SMILES for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(1-morpholin-4-ylethylideneamino)-1H-purin-6-one is CC(=Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1)N1CCOCC1.

What is the InChIKey of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(1-morpholin-4-ylethylideneamino)-1H-purin-6-one?

The InChIKey is SBGSUKMCGAEMMR-QJPTWQEYSA-N. The full InChI is InChI=1S/C16H22N6O5/c1-9(21-2-4-26-5-3-21)18-16-19-14-13(15(25)20-16)17-8-22(14)12-6-10(24)11(7-23)27-12/h8,10-12,23-24H,2-7H2,1H3,(H,19,20,25)/t10-,11+,12+/m0/s1.

What are the key properties of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(1-morpholin-4-ylethylideneamino)-1H-purin-6-one?

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(1-morpholin-4-ylethylideneamino)-1H-purin-6-one has a molecular weight of 378.39 g/mol, XLogP of -0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(1-morpholin-4-ylethylideneamino)-1H-purin-6-one is sourced from PubChem (CID 136994849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).