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

C21H27N10O13P2+ — CID 139575729

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

[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxymethyl-hydroxy-oxophosphanium (PubChem CID 139575729) has the molecular formula C21H27N10O13P2+ and a molecular weight of 689.45 g/mol. Its IUPAC name is [5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxymethyl-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxymethyl-hydroxy-oxophosphanium
• PubChem CID: 139575729
• Molecular Formula: C21H27N10O13P2+
• Molecular Weight: 689.45 g/mol
• Exact Mass: 689.12
• IUPAC Name: [5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxymethyl-hydroxy-oxophosphanium
• SMILES: Nc1nc2c(ncn2C2OC(CO)C(OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(OC[P+](=O)O)C3O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C21H26N10O13P2/c22-15-9-16(25-3-24-15)30(4-26-9)20-14(40-6-45(36)37)11(33)8(43-20)2-41-46(38,39)44-13-7(1-32)42-19(12(13)34)31-5-27-10-17(31)28-21(23)29-18(10)35/h3-5,7-8,11-14,19-20,32-34H,1-2,6H2,(H6-,22,23,24,25,28,29,35,36,37,38,39)/p+1
• InChIKey: XNHOPSZZLSHBIH-UHFFFAOYSA-O
• XLogP: -2.79
• TPSA: 340.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.45
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxymethyl-hydroxy-oxophosphanium (CID 139575729) is [5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxymethyl-hydroxy-oxophosphanium.

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

The canonical SMILES for [5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxymethyl-hydroxy-oxophosphanium is Nc1nc2c(ncn2C2OC(CO)C(OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(OC[P+](=O)O)C3O)C2O)c(=O)[nH]1.

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

The InChIKey is XNHOPSZZLSHBIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N10O13P2/c22-15-9-16(25-3-24-15)30(4-26-9)20-14(40-6-45(36)37)11(33)8(43-20)2-41-46(38,39)44-13-7(1-32)42-19(12(13)34)31-5-27-10-17(31)28-21(23)29-18(10)35/h3-5,7-8,11-14,19-20,32-34H,1-2,6H2,(H6-,22,23,24,25,28,29,35,36,37,38,39)/p+1.

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

[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxymethyl-hydroxy-oxophosphanium has a molecular weight of 689.45 g/mol, XLogP of -2.79, 11 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxymethyl-hydroxy-oxophosphanium is sourced from PubChem (CID 139575729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).