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

C20H27N11OS — CID 123313148

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

2-[3-[[4-[6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 123313148) has the molecular formula C20H27N11OS and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-[3-[[4-[6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-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-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
• PubChem CID: 123313148
• Molecular Formula: C20H27N11OS
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.21
• IUPAC Name: 2-[3-[[4-[6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
• SMILES: NC(N)=NCCCNCc1ccc(N2C=C3C=C(CSc4n[nH]c(N)n4)NC3NC2=O)cc1
• InChI: InChI=1S/C20H27N11OS/c21-17(22)25-7-1-6-24-9-12-2-4-15(5-3-12)31-10-13-8-14(26-16(13)27-20(31)32)11-33-19-28-18(23)29-30-19/h2-5,8,10,16,24,26H,1,6-7,9,11H2,(H,27,32)(H4,21,22,25)(H3,23,28,29,30)
• InChIKey: MTNNDWZQDJQOJP-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 188.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-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-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 123313148) is 2-[3-[[4-[6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-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-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-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-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is NC(N)=NCCCNCc1ccc(N2C=C3C=C(CSc4n[nH]c(N)n4)NC3NC2=O)cc1.

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

The InChIKey is MTNNDWZQDJQOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N11OS/c21-17(22)25-7-1-6-24-9-12-2-4-15(5-3-12)31-10-13-8-14(26-16(13)27-20(31)32)11-33-19-28-18(23)29-30-19/h2-5,8,10,16,24,26H,1,6-7,9,11H2,(H,27,32)(H4,21,22,25)(H3,23,28,29,30).

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

2-[3-[[4-[6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 469.58 g/mol, XLogP of 0.16, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 123313148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).