2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione

C12H17N5O9 — CID 170151668

About 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione (PubChem CID 170151668) has the molecular formula C12H17N5O9 and a molecular weight of 375.29 g/mol. Its IUPAC name is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione.

Molecular Properties

• Compound Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione
• PubChem CID: 170151668
• Molecular Formula: C12H17N5O9
• Molecular Weight: 375.29 g/mol
• Exact Mass: 375.10
• IUPAC Name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione
• SMILES: Nc1nc2c(c(=O)[nH]1)n(CC(O)(O)O)c(=O)n2C1OC(CO)C(O)C1O
• InChI: InChI=1S/C12H17N5O9/c13-10-14-7-4(8(21)15-10)16(2-12(23,24)25)11(22)17(7)9-6(20)5(19)3(1-18)26-9/h3,5-6,9,18-20,23-25H,1-2H2,(H3,13,14,15,21)
• InChIKey: YFXXQPJITJBETJ-UHFFFAOYSA-N
• XLogP: -5.29
• TPSA: 229.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	375.29
LogP ≤ 5	-5.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione?

The IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione (CID 170151668) is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione.

What is the SMILES notation for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione?

The canonical SMILES for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione is Nc1nc2c(c(=O)[nH]1)n(CC(O)(O)O)c(=O)n2C1OC(CO)C(O)C1O.

What is the InChIKey of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione?

The InChIKey is YFXXQPJITJBETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O9/c13-10-14-7-4(8(21)15-10)16(2-12(23,24)25)11(22)17(7)9-6(20)5(19)3(1-18)26-9/h3,5-6,9,18-20,23-25H,1-2H2,(H3,13,14,15,21).

What are the key properties of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione?

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione has a molecular weight of 375.29 g/mol, XLogP of -5.29, 4 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2,2,2-trihydroxyethyl)-1H-purine-6,8-dione is sourced from PubChem (CID 170151668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).