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

C17H24N6O14P2-2 — CID 58971937

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

[[(2R,3R)-4-acetamido-3,5-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 58971937) has the molecular formula C17H24N6O14P2-2 and a molecular weight of 598.36 g/mol. Its IUPAC name is [[(2R,3R)-4-acetamido-3,5-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [[(2R,3R)-4-acetamido-3,5-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 58971937
• Molecular Formula: C17H24N6O14P2-2
• Molecular Weight: 598.36 g/mol
• Exact Mass: 598.08
• IUPAC Name: [[(2R,3R)-4-acetamido-3,5-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: CC(=O)NC1C(O)O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)C(O)C2O)[C@@H]1O
• InChI: InChI=1S/C17H26N6O14P2/c1-6(24)22-9-11(25)7(36-17(9)28)2-33-38(29,30)37-39(31,32)34-3-8-12(26)13(27)16(35-8)23-5-21-10-14(18)19-4-20-15(10)23/h4-5,7-9,11-13,16-17,25-28H,2-3H2,1H3,(H,22,24)(H,29,30)(H,31,32)(H2,18,19,20)/p-2/t7-,8+,9?,11+,12?,13?,16+,17?/m1/s1
• InChIKey: YKUBGMLROVEQHG-LZODLWPUSA-L
• XLogP: -4.40
• TPSA: 306.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.36
LogP ≤ 5	-4.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,3R)-4-acetamido-3,5-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 58971937) is [[(2R,3R)-4-acetamido-3,5-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

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

The canonical SMILES for [[(2R,3R)-4-acetamido-3,5-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is CC(=O)NC1C(O)O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)C(O)C2O)[C@@H]1O.

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

The InChIKey is YKUBGMLROVEQHG-LZODLWPUSA-L. The full InChI is InChI=1S/C17H26N6O14P2/c1-6(24)22-9-11(25)7(36-17(9)28)2-33-38(29,30)37-39(31,32)34-3-8-12(26)13(27)16(35-8)23-5-21-10-14(18)19-4-20-15(10)23/h4-5,7-9,11-13,16-17,25-28H,2-3H2,1H3,(H,22,24)(H,29,30)(H,31,32)(H2,18,19,20)/p-2/t7-,8+,9?,11+,12?,13?,16+,17?/m1/s1.

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

[[(2R,3R)-4-acetamido-3,5-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 598.36 g/mol, XLogP of -4.40, 10 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R)-4-acetamido-3,5-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 58971937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).