[[(2R,3S,5R)-5-(6-amino-8-methoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;N,N-diethylethanamine

C28H44N8O14P2 — CID 24822418

About [[(2R,3S,5R)-5-(6-amino-8-methoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;N,N-diethylethanamine

[[(2R,3S,5R)-5-(6-amino-8-methoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;N,N-diethylethanamine (PubChem CID 24822418) has the molecular formula C28H44N8O14P2 and a molecular weight of 778.65 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(6-amino-8-methoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;N,N-diethylethanamine.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-(6-amino-8-methoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;N,N-diethylethanamine
• PubChem CID: 24822418
• Molecular Formula: C28H44N8O14P2
• Molecular Weight: 778.65 g/mol
• Exact Mass: 778.25
• IUPAC Name: [[(2R,3S,5R)-5-(6-amino-8-methoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;N,N-diethylethanamine
• SMILES: CCN(CC)CC.COc1nc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H]([n+]3cccc(C(N)=O)c3)[C@H](O)[C@@H]2O)O1
• InChI: InChI=1S/C22H29N7O14P2.C6H15N/c1-38-22-27-15-18(23)25-9-26-20(15)29(22)14-5-11(30)12(41-14)7-39-44(34,35)43-45(36,37)40-8-13-16(31)17(32)21(42-13)28-4-2-3-10(6-28)19(24)33;1-4-7(5-2)6-3/h2-4,6,9,11-14,16-17,21,30-32H,5,7-8H2,1H3,(H5-,23,24,25,26,33,34,35,36,37);4-6H2,1-3H3/t11-,12+,13+,14+,16+,17+,21+;/m0./s1
• InChIKey: GGDXLBKNEBGXQK-SUWCGJJBSA-N
• XLogP: -1.26
• TPSA: 313.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.65
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	6
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 [[(2R,3S,5R)-5-(6-amino-8-methoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;N,N-diethylethanamine?

The IUPAC name of [[(2R,3S,5R)-5-(6-amino-8-methoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;N,N-diethylethanamine (CID 24822418) is [[(2R,3S,5R)-5-(6-amino-8-methoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;N,N-diethylethanamine.

What is the SMILES notation for [[(2R,3S,5R)-5-(6-amino-8-methoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;N,N-diethylethanamine?

The canonical SMILES for [[(2R,3S,5R)-5-(6-amino-8-methoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;N,N-diethylethanamine is CCN(CC)CC.COc1nc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H]([n+]3cccc(C(N)=O)c3)[C@H](O)[C@@H]2O)O1.

What is the InChIKey of [[(2R,3S,5R)-5-(6-amino-8-methoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;N,N-diethylethanamine?

The InChIKey is GGDXLBKNEBGXQK-SUWCGJJBSA-N. The full InChI is InChI=1S/C22H29N7O14P2.C6H15N/c1-38-22-27-15-18(23)25-9-26-20(15)29(22)14-5-11(30)12(41-14)7-39-44(34,35)43-45(36,37)40-8-13-16(31)17(32)21(42-13)28-4-2-3-10(6-28)19(24)33;1-4-7(5-2)6-3/h2-4,6,9,11-14,16-17,21,30-32H,5,7-8H2,1H3,(H5-,23,24,25,26,33,34,35,36,37);4-6H2,1-3H3/t11-,12+,13+,14+,16+,17+,21+;/m0./s1.

What are the key properties of [[(2R,3S,5R)-5-(6-amino-8-methoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;N,N-diethylethanamine?

[[(2R,3S,5R)-5-(6-amino-8-methoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;N,N-diethylethanamine has a molecular weight of 778.65 g/mol, XLogP of -1.26, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-(6-amino-8-methoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;N,N-diethylethanamine is sourced from PubChem (CID 24822418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).