[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-5-(3-formylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C21H27N6O14P2+ — CID 10283051

About [[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-5-(3-formylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-5-(3-formylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 10283051) has the molecular formula C21H27N6O14P2+ and a molecular weight of 649.42 g/mol. Its IUPAC name is [[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-5-(3-formylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-5-(3-formylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 10283051
• Molecular Formula: C21H27N6O14P2+
• Molecular Weight: 649.42 g/mol
• Exact Mass: 649.11
• IUPAC Name: [[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-5-(3-formylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC([n+]3cccc(C=O)c3)[C@H](O)[C@@H]2O)C(O)[C@H]1O
• InChI: InChI=1S/C21H26N6O14P2/c22-18-13-19(24-8-23-18)27(9-25-13)21-17(32)15(30)12(40-21)7-38-43(35,36)41-42(33,34)37-6-11-14(29)16(31)20(39-11)26-3-1-2-10(4-26)5-28/h1-5,8-9,11-12,14-17,20-21,29-32H,6-7H2,(H3-,22,23,24,33,34,35,36)/p+1/t11-,12-,14-,15?,16-,17-,20?,21-/m1/s1
• InChIKey: SZBYQPGZRAWXKJ-CNENJCQKSA-O
• XLogP: -2.30
• TPSA: 292.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.42
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-5-(3-formylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-5-(3-formylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 10283051) is [[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-5-(3-formylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-5-(3-formylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-5-(3-formylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC([n+]3cccc(C=O)c3)[C@H](O)[C@@H]2O)C(O)[C@H]1O.

What is the InChIKey of [[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-5-(3-formylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is SZBYQPGZRAWXKJ-CNENJCQKSA-O. The full InChI is InChI=1S/C21H26N6O14P2/c22-18-13-19(24-8-23-18)27(9-25-13)21-17(32)15(30)12(40-21)7-38-43(35,36)41-42(33,34)37-6-11-14(29)16(31)20(39-11)26-3-1-2-10(4-26)5-28/h1-5,8-9,11-12,14-17,20-21,29-32H,6-7H2,(H3-,22,23,24,33,34,35,36)/p+1/t11-,12-,14-,15?,16-,17-,20?,21-/m1/s1.

What are the key properties of [[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-5-(3-formylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-5-(3-formylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 649.42 g/mol, XLogP of -2.30, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-5-(3-formylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 10283051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).