1-cyclopentyl-2-[3-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]propyl]guanidine

C28H40N8O3S — CID 172576899

About 1-cyclopentyl-2-[3-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]propyl]guanidine

1-cyclopentyl-2-[3-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]propyl]guanidine (PubChem CID 172576899) has the molecular formula C28H40N8O3S and a molecular weight of 568.75 g/mol. Its IUPAC name is 1-cyclopentyl-2-[3-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]propyl]guanidine.

Molecular Properties

• Compound Name: 1-cyclopentyl-2-[3-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]propyl]guanidine
• PubChem CID: 172576899
• Molecular Formula: C28H40N8O3S
• Molecular Weight: 568.75 g/mol
• Exact Mass: 568.29
• IUPAC Name: 1-cyclopentyl-2-[3-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]propyl]guanidine
• SMILES: N/C(=N\CCCSC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NC1CCCC1
• InChI: InChI=1S/C28H40N8O3S/c29-28(35-20-11-4-5-12-20)31-14-7-15-40-16-21-23(37)24(38)27(39-21)36-18-34-22-25(32-17-33-26(22)36)30-13-6-10-19-8-2-1-3-9-19/h1-3,8-9,17-18,20-21,23-24,27,37-38H,4-7,10-16H2,(H3,29,31,35)(H,30,32,33)/t21-,23-,24-,27-/m1/s1
• InChIKey: FWYGUVBVJIFKEK-VBHAUSMQSA-N
• XLogP: 2.46
• TPSA: 155.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.75
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 1-cyclopentyl-2-[3-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]propyl]guanidine?

The IUPAC name of 1-cyclopentyl-2-[3-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]propyl]guanidine (CID 172576899) is 1-cyclopentyl-2-[3-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]propyl]guanidine.

What is the SMILES notation for 1-cyclopentyl-2-[3-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]propyl]guanidine?

The canonical SMILES for 1-cyclopentyl-2-[3-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]propyl]guanidine is N/C(=N\CCCSC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NC1CCCC1.

What is the InChIKey of 1-cyclopentyl-2-[3-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]propyl]guanidine?

The InChIKey is FWYGUVBVJIFKEK-VBHAUSMQSA-N. The full InChI is InChI=1S/C28H40N8O3S/c29-28(35-20-11-4-5-12-20)31-14-7-15-40-16-21-23(37)24(38)27(39-21)36-18-34-22-25(32-17-33-26(22)36)30-13-6-10-19-8-2-1-3-9-19/h1-3,8-9,17-18,20-21,23-24,27,37-38H,4-7,10-16H2,(H3,29,31,35)(H,30,32,33)/t21-,23-,24-,27-/m1/s1.

What are the key properties of 1-cyclopentyl-2-[3-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]propyl]guanidine?

1-cyclopentyl-2-[3-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]propyl]guanidine has a molecular weight of 568.75 g/mol, XLogP of 2.46, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-2-[3-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-phenylpropylamino)purin-9-yl]oxolan-2-yl]methylsulfanyl]propyl]guanidine is sourced from PubChem (CID 172576899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).