N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]propanamide;2,2-difluoro-1,3-dihydroinden-1-ol

C22H26F2N6O4S — CID 145288437

About N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]propanamide;2,2-difluoro-1,3-dihydroinden-1-ol

N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]propanamide;2,2-difluoro-1,3-dihydroinden-1-ol (PubChem CID 145288437) has the molecular formula C22H26F2N6O4S and a molecular weight of 508.55 g/mol. Its IUPAC name is N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]propanamide;2,2-difluoro-1,3-dihydroinden-1-ol.

Molecular Properties

• Compound Name: N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]propanamide;2,2-difluoro-1,3-dihydroinden-1-ol
• PubChem CID: 145288437
• Molecular Formula: C22H26F2N6O4S
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.17
• IUPAC Name: N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]propanamide;2,2-difluoro-1,3-dihydroinden-1-ol
• SMILES: CCC(=O)NSOCC1CCC(n2cnc3c(N)ncnc32)O1.OC1c2ccccc2CC1(F)F
• InChI: InChI=1S/C13H18N6O3S.C9H8F2O/c1-2-9(20)18-23-21-5-8-3-4-10(22-8)19-7-17-11-12(14)15-6-16-13(11)19;10-9(11)5-6-3-1-2-4-7(6)8(9)12/h6-8,10H,2-5H2,1H3,(H,18,20)(H2,14,15,16);1-4,8,12H,5H2
• InChIKey: RAFGCHLJEXLWRR-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 137.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]propanamide;2,2-difluoro-1,3-dihydroinden-1-ol?

The IUPAC name of N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]propanamide;2,2-difluoro-1,3-dihydroinden-1-ol (CID 145288437) is N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]propanamide;2,2-difluoro-1,3-dihydroinden-1-ol.

What is the SMILES notation for N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]propanamide;2,2-difluoro-1,3-dihydroinden-1-ol?

The canonical SMILES for N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]propanamide;2,2-difluoro-1,3-dihydroinden-1-ol is CCC(=O)NSOCC1CCC(n2cnc3c(N)ncnc32)O1.OC1c2ccccc2CC1(F)F.

What is the InChIKey of N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]propanamide;2,2-difluoro-1,3-dihydroinden-1-ol?

The InChIKey is RAFGCHLJEXLWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3S.C9H8F2O/c1-2-9(20)18-23-21-5-8-3-4-10(22-8)19-7-17-11-12(14)15-6-16-13(11)19;10-9(11)5-6-3-1-2-4-7(6)8(9)12/h6-8,10H,2-5H2,1H3,(H,18,20)(H2,14,15,16);1-4,8,12H,5H2.

What are the key properties of N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]propanamide;2,2-difluoro-1,3-dihydroinden-1-ol?

N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]propanamide;2,2-difluoro-1,3-dihydroinden-1-ol has a molecular weight of 508.55 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanyl]propanamide;2,2-difluoro-1,3-dihydroinden-1-ol is sourced from PubChem (CID 145288437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).