2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl hydrogen carbonate

C13H21N5O19P4 — CID 3081226

About 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl hydrogen carbonate

2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl hydrogen carbonate (PubChem CID 3081226) has the molecular formula C13H21N5O19P4 and a molecular weight of 675.22 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl hydrogen carbonate.

Molecular Properties

• Compound Name: 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl hydrogen carbonate
• PubChem CID: 3081226
• Molecular Formula: C13H21N5O19P4
• Molecular Weight: 675.22 g/mol
• Exact Mass: 674.98
• IUPAC Name: 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl hydrogen carbonate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OCCOC(=O)O)[C@H]1O
• InChI: InChI=1S/C13H21N5O19P4/c14-10-7-11(16-4-15-10)18(5-17-7)12-8(19)9(35-39(25,26)32-2-1-31-13(20)21)6(34-12)3-33-40(27,28)37-41(29,30)36-38(22,23)24/h4-6,8-9,12,19H,1-3H2,(H,20,21)(H,25,26)(H,27,28)(H,29,30)(H2,14,15,16)(H2,22,23,24)/t6-,8-,9-,12-/m1/s1
• InChIKey: TZLSNZNCXRZZCL-WOUKDFQISA-N
• XLogP: -0.79
• TPSA: 361.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.22
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl hydrogen carbonate?

The IUPAC name of 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl hydrogen carbonate (CID 3081226) is 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl hydrogen carbonate.

What is the SMILES notation for 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl hydrogen carbonate?

The canonical SMILES for 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl hydrogen carbonate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OCCOC(=O)O)[C@H]1O.

What is the InChIKey of 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl hydrogen carbonate?

The InChIKey is TZLSNZNCXRZZCL-WOUKDFQISA-N. The full InChI is InChI=1S/C13H21N5O19P4/c14-10-7-11(16-4-15-10)18(5-17-7)12-8(19)9(35-39(25,26)32-2-1-31-13(20)21)6(34-12)3-33-40(27,28)37-41(29,30)36-38(22,23)24/h4-6,8-9,12,19H,1-3H2,(H,20,21)(H,25,26)(H,27,28)(H,29,30)(H2,14,15,16)(H2,22,23,24)/t6-,8-,9-,12-/m1/s1.

What are the key properties of 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl hydrogen carbonate?

2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl hydrogen carbonate has a molecular weight of 675.22 g/mol, XLogP of -0.79, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl hydrogen carbonate is sourced from PubChem (CID 3081226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).