[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-3,5-dihydroxy-4-octanoyloxyoxolan-2-yl]methyl phosphate

C23H35N5O15P2-2 — CID 162640015

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-3,5-dihydroxy-4-octanoyloxyoxolan-2-yl]methyl phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-3,5-dihydroxy-4-octanoyloxyoxolan-2-yl]methyl phosphate (PubChem CID 162640015) has the molecular formula C23H35N5O15P2-2 and a molecular weight of 683.50 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-3,5-dihydroxy-4-octanoyloxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-3,5-dihydroxy-4-octanoyloxyoxolan-2-yl]methyl phosphate
• PubChem CID: 162640015
• Molecular Formula: C23H35N5O15P2-2
• Molecular Weight: 683.50 g/mol
• Exact Mass: 683.16
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-3,5-dihydroxy-4-octanoyloxyoxolan-2-yl]methyl phosphate
• SMILES: CCCCCCCC(=O)O[C@H]1C(O)O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O
• InChI: InChI=1S/C23H37N5O15P2/c1-2-3-4-5-6-7-14(29)42-19-17(31)13(41-23(19)33)9-39-45(36,37)43-44(34,35)38-8-12-16(30)18(32)22(40-12)28-11-27-15-20(24)25-10-26-21(15)28/h10-13,16-19,22-23,30-33H,2-9H2,1H3,(H,34,35)(H,36,37)(H2,24,25,26)/p-2/t12-,13-,16-,17-,18-,19-,22-,23?/m1/s1
• InChIKey: HMQLJKZQKUITKI-IUHSBPRQSA-L
• XLogP: -1.64
• TPSA: 303.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.50
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-3,5-dihydroxy-4-octanoyloxyoxolan-2-yl]methyl phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-3,5-dihydroxy-4-octanoyloxyoxolan-2-yl]methyl phosphate (CID 162640015) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-3,5-dihydroxy-4-octanoyloxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-3,5-dihydroxy-4-octanoyloxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-3,5-dihydroxy-4-octanoyloxyoxolan-2-yl]methyl phosphate is CCCCCCCC(=O)O[C@H]1C(O)O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-3,5-dihydroxy-4-octanoyloxyoxolan-2-yl]methyl phosphate?

The InChIKey is HMQLJKZQKUITKI-IUHSBPRQSA-L. The full InChI is InChI=1S/C23H37N5O15P2/c1-2-3-4-5-6-7-14(29)42-19-17(31)13(41-23(19)33)9-39-45(36,37)43-44(34,35)38-8-12-16(30)18(32)22(40-12)28-11-27-15-20(24)25-10-26-21(15)28/h10-13,16-19,22-23,30-33H,2-9H2,1H3,(H,34,35)(H,36,37)(H2,24,25,26)/p-2/t12-,13-,16-,17-,18-,19-,22-,23?/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-3,5-dihydroxy-4-octanoyloxyoxolan-2-yl]methyl phosphate?

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-3,5-dihydroxy-4-octanoyloxyoxolan-2-yl]methyl phosphate has a molecular weight of 683.50 g/mol, XLogP of -1.64, 16 rotatable bonds, 5 hydrogen bond donors, and 20 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]methoxy-oxidophosphoryl] [(2R,3R,4R)-3,5-dihydroxy-4-octanoyloxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 162640015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).