[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-oxo-5-(pyren-1-ylmethylamino)pentyl] hydrogen phosphate

C32H34N6O12P2 — CID 135450899

About [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-oxo-5-(pyren-1-ylmethylamino)pentyl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-oxo-5-(pyren-1-ylmethylamino)pentyl] hydrogen phosphate (PubChem CID 135450899) has the molecular formula C32H34N6O12P2 and a molecular weight of 756.60 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-oxo-5-(pyren-1-ylmethylamino)pentyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-oxo-5-(pyren-1-ylmethylamino)pentyl] hydrogen phosphate
• PubChem CID: 135450899
• Molecular Formula: C32H34N6O12P2
• Molecular Weight: 756.60 g/mol
• Exact Mass: 756.17
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-oxo-5-(pyren-1-ylmethylamino)pentyl] hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCCCC(=O)NCc3ccc4ccc5cccc6ccc3c4c56)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C32H34N6O12P2/c33-32-36-29-26(30(42)37-32)35-16-38(29)31-28(41)27(40)22(49-31)15-48-52(45,46)50-51(43,44)47-13-2-1-6-23(39)34-14-20-10-9-19-8-7-17-4-3-5-18-11-12-21(20)25(19)24(17)18/h3-5,7-12,16,22,27-28,31,40-41H,1-2,6,13-15H2,(H,34,39)(H,43,44)(H,45,46)(H3,33,36,37,42)/t22-,27-,28-,31-/m1/s1
• InChIKey: PKOMQOVYPBRAKJ-PVXRPORASA-N
• XLogP: 2.96
• TPSA: 270.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.60
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-oxo-5-(pyren-1-ylmethylamino)pentyl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-oxo-5-(pyren-1-ylmethylamino)pentyl] hydrogen phosphate (CID 135450899) is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-oxo-5-(pyren-1-ylmethylamino)pentyl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-oxo-5-(pyren-1-ylmethylamino)pentyl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-oxo-5-(pyren-1-ylmethylamino)pentyl] hydrogen phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCCCC(=O)NCc3ccc4ccc5cccc6ccc3c4c56)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-oxo-5-(pyren-1-ylmethylamino)pentyl] hydrogen phosphate?

The InChIKey is PKOMQOVYPBRAKJ-PVXRPORASA-N. The full InChI is InChI=1S/C32H34N6O12P2/c33-32-36-29-26(30(42)37-32)35-16-38(29)31-28(41)27(40)22(49-31)15-48-52(45,46)50-51(43,44)47-13-2-1-6-23(39)34-14-20-10-9-19-8-7-17-4-3-5-18-11-12-21(20)25(19)24(17)18/h3-5,7-12,16,22,27-28,31,40-41H,1-2,6,13-15H2,(H,34,39)(H,43,44)(H,45,46)(H3,33,36,37,42)/t22-,27-,28-,31-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-oxo-5-(pyren-1-ylmethylamino)pentyl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-oxo-5-(pyren-1-ylmethylamino)pentyl] hydrogen phosphate has a molecular weight of 756.60 g/mol, XLogP of 2.96, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-oxo-5-(pyren-1-ylmethylamino)pentyl] hydrogen phosphate is sourced from PubChem (CID 135450899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).