5-amino-3-[(2R,3R,4S,5S)-5-(azidomethyl)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C11H15N9O5 — CID 173492772

About 5-amino-3-[(2R,3R,4S,5S)-5-(azidomethyl)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(2R,3R,4S,5S)-5-(azidomethyl)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 173492772) has the molecular formula C11H15N9O5 and a molecular weight of 353.30 g/mol. Its IUPAC name is 5-amino-3-[(2R,3R,4S,5S)-5-(azidomethyl)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-3-[(2R,3R,4S,5S)-5-(azidomethyl)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 173492772
• Molecular Formula: C11H15N9O5
• Molecular Weight: 353.30 g/mol
• Exact Mass: 353.12
• IUPAC Name: 5-amino-3-[(2R,3R,4S,5S)-5-(azidomethyl)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: CCO[C@@]1(CN=[N+]=[N-])O[C@@H](n2nnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C11H15N9O5/c1-2-24-11(3-14-18-13)6(22)5(21)9(25-11)20-7-4(17-19-20)8(23)16-10(12)15-7/h5-6,9,21-22H,2-3H2,1H3,(H3,12,15,16,23)/t5-,6+,9-,11+/m1/s1
• InChIKey: TXTCWAJRPQOXFT-JUQFDLSGSA-N
• XLogP: -1.61
• TPSA: 210.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	353.30
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2R,3R,4S,5S)-5-(azidomethyl)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-3-[(2R,3R,4S,5S)-5-(azidomethyl)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 173492772) is 5-amino-3-[(2R,3R,4S,5S)-5-(azidomethyl)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-3-[(2R,3R,4S,5S)-5-(azidomethyl)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-3-[(2R,3R,4S,5S)-5-(azidomethyl)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is CCO[C@@]1(CN=[N+]=[N-])O[C@@H](n2nnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of 5-amino-3-[(2R,3R,4S,5S)-5-(azidomethyl)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is TXTCWAJRPQOXFT-JUQFDLSGSA-N. The full InChI is InChI=1S/C11H15N9O5/c1-2-24-11(3-14-18-13)6(22)5(21)9(25-11)20-7-4(17-19-20)8(23)16-10(12)15-7/h5-6,9,21-22H,2-3H2,1H3,(H3,12,15,16,23)/t5-,6+,9-,11+/m1/s1.

What are the key properties of 5-amino-3-[(2R,3R,4S,5S)-5-(azidomethyl)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

5-amino-3-[(2R,3R,4S,5S)-5-(azidomethyl)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 353.30 g/mol, XLogP of -1.61, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(2R,3R,4S,5S)-5-(azidomethyl)-5-ethoxy-3,4-dihydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 173492772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).