1-cyclohexa-1,5-dien-1-yl-3-[9-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxo-7H-purin-6-yl]urea

C17H20N6O5 — CID 170584787

About 1-cyclohexa-1,5-dien-1-yl-3-[9-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxo-7H-purin-6-yl]urea

1-cyclohexa-1,5-dien-1-yl-3-[9-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxo-7H-purin-6-yl]urea (PubChem CID 170584787) has the molecular formula C17H20N6O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-3-[9-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxo-7H-purin-6-yl]urea.

Molecular Properties

• Compound Name: 1-cyclohexa-1,5-dien-1-yl-3-[9-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxo-7H-purin-6-yl]urea
• PubChem CID: 170584787
• Molecular Formula: C17H20N6O5
• Molecular Weight: 388.38 g/mol
• Exact Mass: 388.15
• IUPAC Name: 1-cyclohexa-1,5-dien-1-yl-3-[9-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxo-7H-purin-6-yl]urea
• SMILES: O=C(NC1=CCCC=C1)Nc1ncnc2c1[nH]c(=O)n2[C@H]1CC(O)C(CO)O1
• InChI: InChI=1S/C17H20N6O5/c24-7-11-10(25)6-12(28-11)23-15-13(21-17(23)27)14(18-8-19-15)22-16(26)20-9-4-2-1-3-5-9/h2,4-5,8,10-12,24-25H,1,3,6-7H2,(H,21,27)(H2,18,19,20,22,26)/t10?,11?,12-/m1/s1
• InChIKey: OTOILPAPWLZTHV-HTAVTVPLSA-N
• XLogP: 0.12
• TPSA: 154.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.38
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-3-[9-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxo-7H-purin-6-yl]urea?

The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-3-[9-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxo-7H-purin-6-yl]urea (CID 170584787) is 1-cyclohexa-1,5-dien-1-yl-3-[9-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxo-7H-purin-6-yl]urea.

What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-3-[9-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxo-7H-purin-6-yl]urea?

The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-3-[9-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxo-7H-purin-6-yl]urea is O=C(NC1=CCCC=C1)Nc1ncnc2c1[nH]c(=O)n2[C@H]1CC(O)C(CO)O1.

What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-3-[9-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxo-7H-purin-6-yl]urea?

The InChIKey is OTOILPAPWLZTHV-HTAVTVPLSA-N. The full InChI is InChI=1S/C17H20N6O5/c24-7-11-10(25)6-12(28-11)23-15-13(21-17(23)27)14(18-8-19-15)22-16(26)20-9-4-2-1-3-5-9/h2,4-5,8,10-12,24-25H,1,3,6-7H2,(H,21,27)(H2,18,19,20,22,26)/t10?,11?,12-/m1/s1.

What are the key properties of 1-cyclohexa-1,5-dien-1-yl-3-[9-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxo-7H-purin-6-yl]urea?

1-cyclohexa-1,5-dien-1-yl-3-[9-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxo-7H-purin-6-yl]urea has a molecular weight of 388.38 g/mol, XLogP of 0.12, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexa-1,5-dien-1-yl-3-[9-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxo-7H-purin-6-yl]urea is sourced from PubChem (CID 170584787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).