5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C20H25N9O7 — CID 162130379

About 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 162130379) has the molecular formula C20H25N9O7 and a molecular weight of 503.48 g/mol. Its IUPAC name is 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 162130379
• Molecular Formula: C20H25N9O7
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.19
• IUPAC Name: 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: Nc1ncnc2c1ncn2C1CC(O)C(CO)O1.O=c1[nH]cnc2c1ncn2C1CC(O)C(CO)O1
• InChI: InChI=1S/C10H13N5O3.C10H12N4O4/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7;15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,16-17H,1-2H2,(H2,11,12,13);3-7,15-16H,1-2H2,(H,11,12,17)
• InChIKey: ZIOVLBUJFYACQC-UHFFFAOYSA-N
• XLogP: -2.19
• TPSA: 232.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 162130379) is 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1ncnc2c1ncn2C1CC(O)C(CO)O1.O=c1[nH]cnc2c1ncn2C1CC(O)C(CO)O1.

What is the InChIKey of 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The InChIKey is ZIOVLBUJFYACQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3.C10H12N4O4/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7;15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,16-17H,1-2H2,(H2,11,12,13);3-7,15-16H,1-2H2,(H,11,12,17).

What are the key properties of 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 503.48 g/mol, XLogP of -2.19, 4 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 162130379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).