2-[3-[[4-[6-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

C22H32N8O3 — CID 123957096

About 2-[3-[[4-[6-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

2-[3-[[4-[6-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 123957096) has the molecular formula C22H32N8O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[3-[[4-[6-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[4-[6-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
• PubChem CID: 123957096
• Molecular Formula: C22H32N8O3
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.26
• IUPAC Name: 2-[3-[[4-[6-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
• SMILES: NC(N)=NCCCNCc1ccc(N2C=C3C=C(C4CC(N)C(CO)O4)NC3NC2=O)cc1
• InChI: InChI=1S/C22H32N8O3/c23-16-9-18(33-19(16)12-31)17-8-14-11-30(22(32)29-20(14)28-17)15-4-2-13(3-5-15)10-26-6-1-7-27-21(24)25/h2-5,8,11,16,18-20,26,28,31H,1,6-7,9-10,12,23H2,(H,29,32)(H4,24,25,27)
• InChIKey: NQLNCNOOAUIRRJ-UHFFFAOYSA-N
• XLogP: -0.86
• TPSA: 176.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[6-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The IUPAC name of 2-[3-[[4-[6-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 123957096) is 2-[3-[[4-[6-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

What is the SMILES notation for 2-[3-[[4-[6-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The canonical SMILES for 2-[3-[[4-[6-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is NC(N)=NCCCNCc1ccc(N2C=C3C=C(C4CC(N)C(CO)O4)NC3NC2=O)cc1.

What is the InChIKey of 2-[3-[[4-[6-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

The InChIKey is NQLNCNOOAUIRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O3/c23-16-9-18(33-19(16)12-31)17-8-14-11-30(22(32)29-20(14)28-17)15-4-2-13(3-5-15)10-26-6-1-7-27-21(24)25/h2-5,8,11,16,18-20,26,28,31H,1,6-7,9-10,12,23H2,(H,29,32)(H4,24,25,27).

What are the key properties of 2-[3-[[4-[6-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?

2-[3-[[4-[6-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 456.55 g/mol, XLogP of -0.86, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[6-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 123957096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).