[(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C20H34N6O11P2 — CID 90680272

About [(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 90680272) has the molecular formula C20H34N6O11P2 and a molecular weight of 596.47 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 90680272
• Molecular Formula: C20H34N6O11P2
• Molecular Weight: 596.47 g/mol
• Exact Mass: 596.18
• IUPAC Name: [(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: CC(=O)NCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C20H34N6O11P2/c1-13(27)21-8-6-4-2-3-5-7-9-22-18-15-19(24-11-23-18)26(12-25-15)20-17(29)16(28)14(36-20)10-35-39(33,34)37-38(30,31)32/h11-12,14,16-17,20,28-29H,2-10H2,1H3,(H,21,27)(H,33,34)(H,22,23,24)(H2,30,31,32)/t14-,16-,17-,20-/m1/s1
• InChIKey: KYOVWIGUACKKMX-WVSUBDOOSA-N
• XLogP: 0.56
• TPSA: 247.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.47
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 90680272) is [(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is CC(=O)NCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is KYOVWIGUACKKMX-WVSUBDOOSA-N. The full InChI is InChI=1S/C20H34N6O11P2/c1-13(27)21-8-6-4-2-3-5-7-9-22-18-15-19(24-11-23-18)26(12-25-15)20-17(29)16(28)14(36-20)10-35-39(33,34)37-38(30,31)32/h11-12,14,16-17,20,28-29H,2-10H2,1H3,(H,21,27)(H,33,34)(H,22,23,24)(H2,30,31,32)/t14-,16-,17-,20-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 596.47 g/mol, XLogP of 0.56, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 90680272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).