[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate

C16H24N6O7S — CID 25113194

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate (PubChem CID 25113194) has the molecular formula C16H24N6O7S and a molecular weight of 444.47 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate
• PubChem CID: 25113194
• Molecular Formula: C16H24N6O7S
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.14
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate
• SMILES: CCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C16H24N6O7S/c1-2-3-4-5-10(23)21-30(26,27)28-6-9-12(24)13(25)16(29-9)22-8-20-11-14(17)18-7-19-15(11)22/h7-9,12-13,16,24-25H,2-6H2,1H3,(H,21,23)(H2,17,18,19)/t9-,12-,13-,16-/m1/s1
• InChIKey: YWTBZUGWPNUPRC-RVXWVPLUSA-N
• XLogP: -1.01
• TPSA: 191.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	4
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 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate (CID 25113194) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate is CCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate?

The InChIKey is YWTBZUGWPNUPRC-RVXWVPLUSA-N. The full InChI is InChI=1S/C16H24N6O7S/c1-2-3-4-5-10(23)21-30(26,27)28-6-9-12(24)13(25)16(29-9)22-8-20-11-14(17)18-7-19-15(11)22/h7-9,12-13,16,24-25H,2-6H2,1H3,(H,21,23)(H2,17,18,19)/t9-,12-,13-,16-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate?

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate has a molecular weight of 444.47 g/mol, XLogP of -1.01, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate is sourced from PubChem (CID 25113194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).