2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

C21H38N8O3S — CID 14558343

About 2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (PubChem CID 14558343) has the molecular formula C21H38N8O3S and a molecular weight of 482.66 g/mol. Its IUPAC name is 2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
• PubChem CID: 14558343
• Molecular Formula: C21H38N8O3S
• Molecular Weight: 482.66 g/mol
• Exact Mass: 482.28
• IUPAC Name: 2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
• SMILES: NCCCNCCCCCC(CCN)SCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
• InChI: InChI=1S/C21H38N8O3S/c22-7-4-10-25-9-3-1-2-5-14(6-8-23)33-11-15-17(30)18(31)21(32-15)29-13-28-16-19(24)26-12-27-20(16)29/h12-15,17-18,21,25,30-31H,1-11,22-23H2,(H2,24,26,27)
• InChIKey: IYEWZPHRHXRMCW-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 183.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	482.66
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?

The IUPAC name of 2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (CID 14558343) is 2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.

What is the SMILES notation for 2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?

The canonical SMILES for 2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is NCCCNCCCCCC(CCN)SCC1OC(n2cnc3c(N)ncnc32)C(O)C1O.

What is the InChIKey of 2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?

The InChIKey is IYEWZPHRHXRMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N8O3S/c22-7-4-10-25-9-3-1-2-5-14(6-8-23)33-11-15-17(30)18(31)21(32-15)29-13-28-16-19(24)26-12-27-20(16)29/h12-15,17-18,21,25,30-31H,1-11,22-23H2,(H2,24,26,27).

What are the key properties of 2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?

2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol has a molecular weight of 482.66 g/mol, XLogP of -0.02, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-amino-8-(3-aminopropylamino)octan-3-yl]sulfanylmethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 14558343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).