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

C22H36N6O8S — CID 166606598

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

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-decoxyacetyl)sulfamate (PubChem CID 166606598) has the molecular formula C22H36N6O8S and a molecular weight of 544.63 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-decoxyacetyl)sulfamate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-decoxyacetyl)sulfamate
• PubChem CID: 166606598
• Molecular Formula: C22H36N6O8S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.23
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-decoxyacetyl)sulfamate
• SMILES: CCCCCCCCCCOCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C22H36N6O8S/c1-2-3-4-5-6-7-8-9-10-34-12-16(29)27-37(32,33)35-11-15-18(30)19(31)22(36-15)28-14-26-17-20(23)24-13-25-21(17)28/h13-15,18-19,22,30-31H,2-12H2,1H3,(H,27,29)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1
• InChIKey: DJGLQPWJILJNFY-CIVUBGFFSA-N
• XLogP: 0.56
• TPSA: 201.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-(2-decoxyacetyl)sulfamate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-decoxyacetyl)sulfamate (CID 166606598) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-decoxyacetyl)sulfamate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-decoxyacetyl)sulfamate is CCCCCCCCCCOCC(=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-(2-decoxyacetyl)sulfamate?

The InChIKey is DJGLQPWJILJNFY-CIVUBGFFSA-N. The full InChI is InChI=1S/C22H36N6O8S/c1-2-3-4-5-6-7-8-9-10-34-12-16(29)27-37(32,33)35-11-15-18(30)19(31)22(36-15)28-14-26-17-20(23)24-13-25-21(17)28/h13-15,18-19,22,30-31H,2-12H2,1H3,(H,27,29)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1.

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

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-decoxyacetyl)sulfamate has a molecular weight of 544.63 g/mol, XLogP of 0.56, 16 rotatable bonds, 4 hydrogen bond donors, and 13 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-(2-decoxyacetyl)sulfamate is sourced from PubChem (CID 166606598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).