[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate

C28H44FN5O5 — CID 71465294

About [(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate

[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate (PubChem CID 71465294) has the molecular formula C28H44FN5O5 and a molecular weight of 549.69 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate
• PubChem CID: 71465294
• Molecular Formula: C28H44FN5O5
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.33
• IUPAC Name: [(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate
• SMILES: CCCCCCCCCCC/C=C\CCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C28H44FN5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(35)38-18-20-23(36)24(37)27(39-20)34-19-31-22-25(30)32-28(29)33-26(22)34/h12-13,19-20,23-24,27,36-37H,2-11,14-18H2,1H3,(H2,30,32,33)/b13-12-/t20-,23-,24+,27-/m1/s1
• InChIKey: CILBJGZBCHSQKF-QWMXPNSGSA-N
• XLogP: 4.75
• TPSA: 145.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	4.75
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate?

The IUPAC name of [(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate (CID 71465294) is [(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate.

What is the SMILES notation for [(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate?

The canonical SMILES for [(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate is CCCCCCCCCCC/C=C\CCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate?

The InChIKey is CILBJGZBCHSQKF-QWMXPNSGSA-N. The full InChI is InChI=1S/C28H44FN5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(35)38-18-20-23(36)24(37)27(39-20)34-19-31-22-25(30)32-28(29)33-26(22)34/h12-13,19-20,23-24,27,36-37H,2-11,14-18H2,1H3,(H2,30,32,33)/b13-12-/t20-,23-,24+,27-/m1/s1.

What are the key properties of [(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate?

[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate has a molecular weight of 549.69 g/mol, XLogP of 4.75, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate is sourced from PubChem (CID 71465294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).