[(2R,3S,4R,5R)-5-[1-(6-aminohexyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C16H26N5O8P — CID 45378892

About [(2R,3S,4R,5R)-5-[1-(6-aminohexyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-[1-(6-aminohexyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 45378892) has the molecular formula C16H26N5O8P and a molecular weight of 447.39 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[1-(6-aminohexyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[1-(6-aminohexyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 45378892
• Molecular Formula: C16H26N5O8P
• Molecular Weight: 447.39 g/mol
• Exact Mass: 447.15
• IUPAC Name: [(2R,3S,4R,5R)-5-[1-(6-aminohexyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: NCCCCCCn1cnc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O
• InChI: InChI=1S/C16H26N5O8P/c17-5-3-1-2-4-6-20-8-19-14-11(15(20)24)18-9-21(14)16-13(23)12(22)10(29-16)7-28-30(25,26)27/h8-10,12-13,16,22-23H,1-7,17H2,(H2,25,26,27)/t10-,12-,13-,16-/m1/s1
• InChIKey: GIFKCJQYZZDVNM-XNIJJKJLSA-N
• XLogP: -1.16
• TPSA: 195.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.39
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[1-(6-aminohexyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-[1-(6-aminohexyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 45378892) is [(2R,3S,4R,5R)-5-[1-(6-aminohexyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[1-(6-aminohexyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[1-(6-aminohexyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is NCCCCCCn1cnc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[1-(6-aminohexyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is GIFKCJQYZZDVNM-XNIJJKJLSA-N. The full InChI is InChI=1S/C16H26N5O8P/c17-5-3-1-2-4-6-20-8-19-14-11(15(20)24)18-9-21(14)16-13(23)12(22)10(29-16)7-28-30(25,26)27/h8-10,12-13,16,22-23H,1-7,17H2,(H2,25,26,27)/t10-,12-,13-,16-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[1-(6-aminohexyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,4R,5R)-5-[1-(6-aminohexyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 447.39 g/mol, XLogP of -1.16, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[1-(6-aminohexyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 45378892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).