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

C17H26N6O14P2 — CID 91586434

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

[[(2R,4S,5R)-4-acetamido-3,5-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 91586434) has the molecular formula C17H26N6O14P2 and a molecular weight of 600.37 g/mol. Its IUPAC name is [[(2R,4S,5R)-4-acetamido-3,5-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-4-acetamido-3,5-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 91586434
• Molecular Formula: C17H26N6O14P2
• Molecular Weight: 600.37 g/mol
• Exact Mass: 600.10
• IUPAC Name: [[(2R,4S,5R)-4-acetamido-3,5-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: CC(=O)N[C@H]1C(O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)C2O)O[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)/t7-,8-,9+,11?,12?,13?,16-,17-/m1/s1
• InChIKey: YKUBGMLROVEQHG-WVEIJFCVSA-N
• XLogP: -3.14
• TPSA: 300.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.37
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,4S,5R)-4-acetamido-3,5-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 91586434) is [[(2R,4S,5R)-4-acetamido-3,5-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

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

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

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

The InChIKey is YKUBGMLROVEQHG-WVEIJFCVSA-N. 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)/t7-,8-,9+,11?,12?,13?,16-,17-/m1/s1.

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

[[(2R,4S,5R)-4-acetamido-3,5-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 600.37 g/mol, XLogP of -3.14, 10 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-4-acetamido-3,5-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 91586434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).