2-amino-7-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-[[(3,3,3-trifluoro-2-oxopropyl)amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C16H19F3N8O5 — CID 173484331

About 2-amino-7-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-[[(3,3,3-trifluoro-2-oxopropyl)amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

2-amino-7-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-[[(3,3,3-trifluoro-2-oxopropyl)amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 173484331) has the molecular formula C16H19F3N8O5 and a molecular weight of 460.37 g/mol. Its IUPAC name is 2-amino-7-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-[[(3,3,3-trifluoro-2-oxopropyl)amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-7-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-[[(3,3,3-trifluoro-2-oxopropyl)amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 173484331
• Molecular Formula: C16H19F3N8O5
• Molecular Weight: 460.37 g/mol
• Exact Mass: 460.14
• IUPAC Name: 2-amino-7-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-[[(3,3,3-trifluoro-2-oxopropyl)amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: [N-]=[N+]=NCOC1CC(n2cc(CNCC(=O)C(F)(F)F)c3c(=O)[nH]c(N)nc32)OC1CO
• InChI: InChI=1S/C16H19F3N8O5/c17-16(18,19)10(29)3-22-2-7-4-27(13-12(7)14(30)25-15(20)24-13)11-1-8(9(5-28)32-11)31-6-23-26-21/h4,8-9,11,22,28H,1-3,5-6H2,(H3,20,24,25,30)
• InChIKey: MXKKUUWYKXXWNF-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 193.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.37
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 2-amino-7-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-[[(3,3,3-trifluoro-2-oxopropyl)amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-amino-7-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-[[(3,3,3-trifluoro-2-oxopropyl)amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 173484331) is 2-amino-7-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-[[(3,3,3-trifluoro-2-oxopropyl)amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-amino-7-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-[[(3,3,3-trifluoro-2-oxopropyl)amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-amino-7-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-[[(3,3,3-trifluoro-2-oxopropyl)amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is [N-]=[N+]=NCOC1CC(n2cc(CNCC(=O)C(F)(F)F)c3c(=O)[nH]c(N)nc32)OC1CO.

What is the InChIKey of 2-amino-7-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-[[(3,3,3-trifluoro-2-oxopropyl)amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is MXKKUUWYKXXWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N8O5/c17-16(18,19)10(29)3-22-2-7-4-27(13-12(7)14(30)25-15(20)24-13)11-1-8(9(5-28)32-11)31-6-23-26-21/h4,8-9,11,22,28H,1-3,5-6H2,(H3,20,24,25,30).

What are the key properties of 2-amino-7-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-[[(3,3,3-trifluoro-2-oxopropyl)amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

2-amino-7-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-[[(3,3,3-trifluoro-2-oxopropyl)amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 460.37 g/mol, XLogP of 0.46, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-[[(3,3,3-trifluoro-2-oxopropyl)amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 173484331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).