[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid

C13H19N5O10P2 — CID 156580559

About [[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid

[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid (PubChem CID 156580559) has the molecular formula C13H19N5O10P2 and a molecular weight of 467.27 g/mol. Its IUPAC name is [[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid.

Molecular Properties

• Compound Name: [[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid
• PubChem CID: 156580559
• Molecular Formula: C13H19N5O10P2
• Molecular Weight: 467.27 g/mol
• Exact Mass: 467.06
• IUPAC Name: [[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid
• SMILES: C[C@@H]1O[C@@H]1P(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C13H19N5O10P2/c1-5-13(26-5)29(21,22)28-30(23,24)25-2-6-8(19)9(20)12(27-6)18-4-17-7-10(14)15-3-16-11(7)18/h3-6,8-9,12-13,19-20H,2H2,1H3,(H,21,22)(H,23,24)(H2,14,15,16)/t5-,6+,8-,9-,12+,13+/m0/s1
• InChIKey: XLKKASKVRUMAHE-ZNVLBRCZSA-N
• XLogP: -0.91
• TPSA: 224.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.27
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid?

The IUPAC name of [[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid (CID 156580559) is [[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid.

What is the SMILES notation for [[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid?

The canonical SMILES for [[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid is C[C@@H]1O[C@@H]1P(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid?

The InChIKey is XLKKASKVRUMAHE-ZNVLBRCZSA-N. The full InChI is InChI=1S/C13H19N5O10P2/c1-5-13(26-5)29(21,22)28-30(23,24)25-2-6-8(19)9(20)12(27-6)18-4-17-7-10(14)15-3-16-11(7)18/h3-6,8-9,12-13,19-20H,2H2,1H3,(H,21,22)(H,23,24)(H2,14,15,16)/t5-,6+,8-,9-,12+,13+/m0/s1.

What are the key properties of [[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid?

[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid has a molecular weight of 467.27 g/mol, XLogP of -0.91, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid is sourced from PubChem (CID 156580559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).