[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(3-methoxypropoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H24N5O14P3 — CID 176788046

About [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(3-methoxypropoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(3-methoxypropoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 176788046) has the molecular formula C14H24N5O14P3 and a molecular weight of 579.29 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(3-methoxypropoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(3-methoxypropoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 176788046
• Molecular Formula: C14H24N5O14P3
• Molecular Weight: 579.29 g/mol
• Exact Mass: 579.05
• IUPAC Name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(3-methoxypropoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: COCCCOC1[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C14H24N5O14P3/c1-28-3-2-4-29-11-10(20)8(5-30-35(24,25)33-36(26,27)32-34(21,22)23)31-14(11)19-7-18-9-12(15)16-6-17-13(9)19/h6-8,10-11,14,20H,2-5H2,1H3,(H,24,25)(H,26,27)(H2,15,16,17)(H2,21,22,23)/t8-,10+,11?,14-/m1/s1
• InChIKey: XIJHOLIUOCKQIY-XNZUMOJTSA-N
• XLogP: -0.57
• TPSA: 277.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.29
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(3-methoxypropoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(3-methoxypropoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 176788046) is [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(3-methoxypropoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(3-methoxypropoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(3-methoxypropoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is COCCCOC1[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(3-methoxypropoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is XIJHOLIUOCKQIY-XNZUMOJTSA-N. The full InChI is InChI=1S/C14H24N5O14P3/c1-28-3-2-4-29-11-10(20)8(5-30-35(24,25)33-36(26,27)32-34(21,22)23)31-14(11)19-7-18-9-12(15)16-6-17-13(9)19/h6-8,10-11,14,20H,2-5H2,1H3,(H,24,25)(H,26,27)(H2,15,16,17)(H2,21,22,23)/t8-,10+,11?,14-/m1/s1.

What are the key properties of [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(3-methoxypropoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(3-methoxypropoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 579.29 g/mol, XLogP of -0.57, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(3-methoxypropoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 176788046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).