2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(2-propoxyethyl)oxolan-2-yl]-1H-purin-6-one

C15H23N5O5 — CID 169308783

About 2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(2-propoxyethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(2-propoxyethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 169308783) has the molecular formula C15H23N5O5 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(2-propoxyethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(2-propoxyethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 169308783
• Molecular Formula: C15H23N5O5
• Molecular Weight: 353.38 g/mol
• Exact Mass: 353.17
• IUPAC Name: 2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(2-propoxyethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: CCCOCC[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
• InChI: InChI=1S/C15H23N5O5/c1-2-4-24-5-3-8-9(6-21)25-14(11(8)22)20-7-17-10-12(20)18-15(16)19-13(10)23/h7-9,11,14,21-22H,2-6H2,1H3,(H3,16,18,19,23)/t8-,9-,11-,14-/m1/s1
• InChIKey: MIOHZHVHIBTKCZ-RSVSFAPFSA-N
• XLogP: -0.61
• TPSA: 148.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.38
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(2-propoxyethyl)oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(2-propoxyethyl)oxolan-2-yl]-1H-purin-6-one (CID 169308783) is 2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(2-propoxyethyl)oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(2-propoxyethyl)oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(2-propoxyethyl)oxolan-2-yl]-1H-purin-6-one is CCCOCC[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO.

What is the InChIKey of 2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(2-propoxyethyl)oxolan-2-yl]-1H-purin-6-one?

The InChIKey is MIOHZHVHIBTKCZ-RSVSFAPFSA-N. The full InChI is InChI=1S/C15H23N5O5/c1-2-4-24-5-3-8-9(6-21)25-14(11(8)22)20-7-17-10-12(20)18-15(16)19-13(10)23/h7-9,11,14,21-22H,2-6H2,1H3,(H3,16,18,19,23)/t8-,9-,11-,14-/m1/s1.

What are the key properties of 2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(2-propoxyethyl)oxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(2-propoxyethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 353.38 g/mol, XLogP of -0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(2-propoxyethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 169308783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).