2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

C28H37N12O14P2S- — CID 3009641

About 2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 3009641) has the molecular formula C28H37N12O14P2S- and a molecular weight of 859.69 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 3009641
• Molecular Formula: C28H37N12O14P2S-
• Molecular Weight: 859.69 g/mol
• Exact Mass: 859.18
• IUPAC Name: 2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CO[C@@H]1[C@H](OP([O-])(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.Nc1ncnc2c1ncn2CCOCP(=O)(O)O
• InChI: InChI=1S/C20H26N7O10PS.C8H12N5O4P/c1-33-16-15(10(5-28)36-19(16)26-3-2-12(30)25-20(26)31)37-38(32,39)34-6-11-9(29)4-13(35-11)27-8-24-14-17(21)22-7-23-18(14)27;9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h2-3,7-11,13,15-16,19,28-29H,4-6H2,1H3,(H,32,39)(H2,21,22,23)(H,25,30,31);3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)/p-1/t9-,10+,11+,13+,15+,16+,19+,38?;/m0./s1
• InChIKey: CHIDKSRYALZZGB-NJCNYLKWSA-M
• XLogP: -2.94
• TPSA: 370.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.69
LogP ≤ 5	-2.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 3009641) is 2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is CO[C@@H]1[C@H](OP([O-])(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.Nc1ncnc2c1ncn2CCOCP(=O)(O)O.

What is the InChIKey of 2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is CHIDKSRYALZZGB-NJCNYLKWSA-M. The full InChI is InChI=1S/C20H26N7O10PS.C8H12N5O4P/c1-33-16-15(10(5-28)36-19(16)26-3-2-12(30)25-20(26)31)37-38(32,39)34-6-11-9(29)4-13(35-11)27-8-24-14-17(21)22-7-23-18(14)27;9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h2-3,7-11,13,15-16,19,28-29H,4-6H2,1H3,(H,32,39)(H2,21,22,23)(H,25,30,31);3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)/p-1/t9-,10+,11+,13+,15+,16+,19+,38?;/m0./s1.

What are the key properties of 2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?

2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 859.69 g/mol, XLogP of -2.94, 14 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 3009641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).