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

C21H27N10O11P2S+ — CID 163640458

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

[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 163640458) has the molecular formula C21H27N10O11P2S+ and a molecular weight of 689.52 g/mol. Its IUPAC name is [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

• Compound Name: [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
• PubChem CID: 163640458
• Molecular Formula: C21H27N10O11P2S+
• Molecular Weight: 689.52 g/mol
• Exact Mass: 689.11
• IUPAC Name: [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
• SMILES: Nc1nc2c(ncn2C2CC(CO)C(O)C2OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O[P+](=O)S)c(=O)[nH]1
• InChI: InChI=1S/C21H26N10O11P2S/c22-16-10-17(25-4-24-16)31(6-26-10)20-13(34)15(41-43(36)45)9(40-20)3-39-44(37,38)42-14-8(1-7(2-32)12(14)33)30-5-27-11-18(30)28-21(23)29-19(11)35/h4-9,12-15,20,32-34H,1-3H2,(H6-,22,23,24,25,28,29,35,36,37,38,45)/p+1
• InChIKey: MLBOVRHNYVCWAK-UHFFFAOYSA-O
• XLogP: -1.23
• TPSA: 311.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.52
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium (CID 163640458) is [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium.

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

The canonical SMILES for [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium is Nc1nc2c(ncn2C2CC(CO)C(O)C2OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O[P+](=O)S)c(=O)[nH]1.

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

The InChIKey is MLBOVRHNYVCWAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N10O11P2S/c22-16-10-17(25-4-24-16)31(6-26-10)20-13(34)15(41-43(36)45)9(40-20)3-39-44(37,38)42-14-8(1-7(2-32)12(14)33)30-5-27-11-18(30)28-21(23)29-19(11)35/h4-9,12-15,20,32-34H,1-3H2,(H6-,22,23,24,25,28,29,35,36,37,38,45)/p+1.

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

[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 689.52 g/mol, XLogP of -1.23, 10 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 163640458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).