[[5-[6-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C23H32N8O14P2 — CID 172874350

About [[5-[6-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

[[5-[6-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 172874350) has the molecular formula C23H32N8O14P2 and a molecular weight of 706.50 g/mol. Its IUPAC name is [[5-[6-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [[5-[6-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 172874350
• Molecular Formula: C23H32N8O14P2
• Molecular Weight: 706.50 g/mol
• Exact Mass: 706.15
• IUPAC Name: [[5-[6-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: NCCNc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([n+]3cccc(C(N)=O)c3)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C23H32N8O14P2/c24-3-4-26-20-14-21(28-9-27-20)31(10-29-14)23-18(35)16(33)13(44-23)8-42-47(39,40)45-46(37,38)41-7-12-15(32)17(34)22(43-12)30-5-1-2-11(6-30)19(25)36/h1-2,5-6,9-10,12-13,15-18,22-23,32-35H,3-4,7-8,24H2,(H4-,25,26,27,28,36,37,38,39,40)
• InChIKey: QDIRJGBLIZPDDJ-UHFFFAOYSA-N
• XLogP: -3.86
• TPSA: 333.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.50
LogP ≤ 5	-3.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-[6-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of [[5-[6-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 172874350) is [[5-[6-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for [[5-[6-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for [[5-[6-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is NCCNc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([n+]3cccc(C(N)=O)c3)C(O)C2O)C(O)C1O.

What is the InChIKey of [[5-[6-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is QDIRJGBLIZPDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O14P2/c24-3-4-26-20-14-21(28-9-27-20)31(10-29-14)23-18(35)16(33)13(44-23)8-42-47(39,40)45-46(37,38)41-7-12-15(32)17(34)22(43-12)30-5-1-2-11(6-30)19(25)36/h1-2,5-6,9-10,12-13,15-18,22-23,32-35H,3-4,7-8,24H2,(H4-,25,26,27,28,36,37,38,39,40).

What are the key properties of [[5-[6-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

[[5-[6-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 706.50 g/mol, XLogP of -3.86, 14 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[6-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 172874350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).