[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

C21H26N9O14P2+ — CID 155083343

About [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 155083343) has the molecular formula C21H26N9O14P2+ and a molecular weight of 690.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 155083343
• Molecular Formula: C21H26N9O14P2+
• Molecular Weight: 690.44 g/mol
• Exact Mass: 690.11
• IUPAC Name: [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: CO[C@H]1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O[P+](=O)O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
• InChI: InChI=1S/C21H25N9O14P2/c1-39-13-7(2-31)41-20(30-6-26-10-16(30)27-21(22)28-18(10)34)14(13)44-46(37,38)40-3-8-12(43-45(35)36)11(32)19(42-8)29-5-25-9-15(29)23-4-24-17(9)33/h4-8,11-14,19-20,31-32H,2-3H2,1H3,(H5-,22,23,24,27,28,33,34,35,36,37,38)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
• InChIKey: JFJUVEBDZQHDJF-XPWFQUROSA-O
• XLogP: -2.46
• TPSA: 323.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.44
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 155083343) is [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is CO[C@H]1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O[P+](=O)O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO.

What is the InChIKey of [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is JFJUVEBDZQHDJF-XPWFQUROSA-O. The full InChI is InChI=1S/C21H25N9O14P2/c1-39-13-7(2-31)41-20(30-6-26-10-16(30)27-21(22)28-18(10)34)14(13)44-46(37,38)40-3-8-12(43-45(35)36)11(32)19(42-8)29-5-25-9-15(29)23-4-24-17(9)33/h4-8,11-14,19-20,31-32H,2-3H2,1H3,(H5-,22,23,24,27,28,33,34,35,36,37,38)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 690.44 g/mol, XLogP of -2.46, 11 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 155083343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).