[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-dihydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphanium

C11H19N5O12P3+ — CID 123799378

About [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-dihydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphanium

[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-dihydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphanium (PubChem CID 123799378) has the molecular formula C11H19N5O12P3+ and a molecular weight of 506.22 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-dihydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphanium.

Molecular Properties

• Compound Name: [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-dihydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphanium
• PubChem CID: 123799378
• Molecular Formula: C11H19N5O12P3+
• Molecular Weight: 506.22 g/mol
• Exact Mass: 506.02
• IUPAC Name: [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-dihydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphanium
• SMILES: COP(=O)(O)OP(=O)(O)O[P+](O)(O)OCC1OC(n2cnc3c(N)ncnc32)CC1O
• InChI: InChI=1S/C11H18N5O12P3/c1-24-29(18,19)27-31(22,23)28-30(20,21)25-3-7-6(17)2-8(26-7)16-5-15-9-10(12)13-4-14-11(9)16/h4-8,17,20-21H,2-3H2,1H3,(H3-,12,13,14,18,19,22,23)/p+1
• InChIKey: VUHGYGDOVVNGPG-UHFFFAOYSA-O
• XLogP: -0.38
• TPSA: 251.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	506.22
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-dihydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphanium?

The IUPAC name of [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-dihydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphanium (CID 123799378) is [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-dihydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphanium.

What is the SMILES notation for [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-dihydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphanium?

The canonical SMILES for [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-dihydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphanium is COP(=O)(O)OP(=O)(O)O[P+](O)(O)OCC1OC(n2cnc3c(N)ncnc32)CC1O.

What is the InChIKey of [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-dihydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphanium?

The InChIKey is VUHGYGDOVVNGPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18N5O12P3/c1-24-29(18,19)27-31(22,23)28-30(20,21)25-3-7-6(17)2-8(26-7)16-5-15-9-10(12)13-4-14-11(9)16/h4-8,17,20-21H,2-3H2,1H3,(H3-,12,13,14,18,19,22,23)/p+1.

What are the key properties of [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-dihydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphanium?

[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-dihydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphanium has a molecular weight of 506.22 g/mol, XLogP of -0.38, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-dihydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphanium is sourced from PubChem (CID 123799378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).