(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(3-oxo-3-phenylpropyl)azanium

C16H18N5O2+ — CID 169060181

About (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(3-oxo-3-phenylpropyl)azanium

(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(3-oxo-3-phenylpropyl)azanium (PubChem CID 169060181) has the molecular formula C16H18N5O2+ and a molecular weight of 312.35 g/mol. Its IUPAC name is (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(3-oxo-3-phenylpropyl)azanium.

Molecular Properties

• Compound Name: (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(3-oxo-3-phenylpropyl)azanium
• PubChem CID: 169060181
• Molecular Formula: C16H18N5O2+
• Molecular Weight: 312.35 g/mol
• Exact Mass: 312.15
• IUPAC Name: (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(3-oxo-3-phenylpropyl)azanium
• SMILES: Nc1nc2[nH]cc(C[NH2+]CCC(=O)c3ccccc3)c2c(=O)[nH]1
• InChI: InChI=1S/C16H17N5O2/c17-16-20-14-13(15(23)21-16)11(9-19-14)8-18-7-6-12(22)10-4-2-1-3-5-10/h1-5,9,18H,6-8H2,(H4,17,19,20,21,23)/p+1
• InChIKey: ZMIPPQVYAAILLE-UHFFFAOYSA-O
• XLogP: 0.17
• TPSA: 121.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.35
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(3-oxo-3-phenylpropyl)azanium?

The IUPAC name of (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(3-oxo-3-phenylpropyl)azanium (CID 169060181) is (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(3-oxo-3-phenylpropyl)azanium.

What is the SMILES notation for (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(3-oxo-3-phenylpropyl)azanium?

The canonical SMILES for (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(3-oxo-3-phenylpropyl)azanium is Nc1nc2[nH]cc(C[NH2+]CCC(=O)c3ccccc3)c2c(=O)[nH]1.

What is the InChIKey of (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(3-oxo-3-phenylpropyl)azanium?

The InChIKey is ZMIPPQVYAAILLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N5O2/c17-16-20-14-13(15(23)21-16)11(9-19-14)8-18-7-6-12(22)10-4-2-1-3-5-10/h1-5,9,18H,6-8H2,(H4,17,19,20,21,23)/p+1.

What are the key properties of (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(3-oxo-3-phenylpropyl)azanium?

(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(3-oxo-3-phenylpropyl)azanium has a molecular weight of 312.35 g/mol, XLogP of 0.17, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(3-oxo-3-phenylpropyl)azanium is sourced from PubChem (CID 169060181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).