[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;2,3,4,5,6-pentahydroxyhexanal

C16H25N5O15P2+2 — CID 175079167

About [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;2,3,4,5,6-pentahydroxyhexanal

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;2,3,4,5,6-pentahydroxyhexanal (PubChem CID 175079167) has the molecular formula C16H25N5O15P2+2 and a molecular weight of 589.34 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-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;2,3,4,5,6-pentahydroxyhexanal
• PubChem CID: 175079167
• Molecular Formula: C16H25N5O15P2+2
• Molecular Weight: 589.34 g/mol
• Exact Mass: 589.08
• IUPAC Name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;2,3,4,5,6-pentahydroxyhexanal
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P+](=O)O[P+](=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=CC(O)C(O)C(O)C(O)CO
• InChI: InChI=1S/C10H11N5O9P2.C6H12O6/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-26(21)24-25(19)20;7-1-3(9)5(11)6(12)4(10)2-8/h2-3,5-6,9,16-17H,1H2,(H2-2,11,13,14,18,19,20);1,3-6,8-12H,2H2/p+2/t3-,5-,6-,9-;/m1./s1
• InChIKey: WWCCHJPOXMDZSB-GWTDSMLYSA-P
• XLogP: -4.72
• TPSA: 330.33 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	589.34
LogP ≤ 5	-4.72
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;2,3,4,5,6-pentahydroxyhexanal?

The IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;2,3,4,5,6-pentahydroxyhexanal (CID 175079167) is [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;2,3,4,5,6-pentahydroxyhexanal.

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-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;2,3,4,5,6-pentahydroxyhexanal?

The canonical SMILES for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;2,3,4,5,6-pentahydroxyhexanal is Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P+](=O)O[P+](=O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=CC(O)C(O)C(O)C(O)CO.

What is the InChIKey of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;2,3,4,5,6-pentahydroxyhexanal?

The InChIKey is WWCCHJPOXMDZSB-GWTDSMLYSA-P. The full InChI is InChI=1S/C10H11N5O9P2.C6H12O6/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-26(21)24-25(19)20;7-1-3(9)5(11)6(12)4(10)2-8/h2-3,5-6,9,16-17H,1H2,(H2-2,11,13,14,18,19,20);1,3-6,8-12H,2H2/p+2/t3-,5-,6-,9-;/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-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;2,3,4,5,6-pentahydroxyhexanal?

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 589.34 g/mol, XLogP of -4.72, 11 rotatable bonds, 10 hydrogen bond donors, and 18 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-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 175079167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).