lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3,4-diolate

C21H26LiN7O14P2 — CID 6454884

About lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3,4-diolate

lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3,4-diolate (PubChem CID 6454884) has the molecular formula C21H26LiN7O14P2 and a molecular weight of 669.36 g/mol. Its IUPAC name is lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3,4-diolate.

Molecular Properties

• Compound Name: lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3,4-diolate
• PubChem CID: 6454884
• Molecular Formula: C21H26LiN7O14P2
• Molecular Weight: 669.36 g/mol
• Exact Mass: 669.12
• IUPAC Name: lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3,4-diolate
• SMILES: NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H]([O-])[C@H]2[O-])c1.[Li+]
• InChI: InChI=1S/C21H26N7O14P2.Li/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33;/h1-4,7-8,10-11,13-16,20-21,30,32H,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25);/q-1;+1/t10-,11-,13-,14-,15-,16-,20-,21-;/m1./s1
• InChIKey: VKCIQQTYIUNWEW-QYZPTAICSA-N
• XLogP: -7.28
• TPSA: 323.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.36
LogP ≤ 5	-7.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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 lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3,4-diolate?

The IUPAC name of lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3,4-diolate (CID 6454884) is lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3,4-diolate.

What is the SMILES notation for lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3,4-diolate?

The canonical SMILES for lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3,4-diolate is NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H]([O-])[C@H]2[O-])c1.[Li+].

What is the InChIKey of lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3,4-diolate?

The InChIKey is VKCIQQTYIUNWEW-QYZPTAICSA-N. The full InChI is InChI=1S/C21H26N7O14P2.Li/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33;/h1-4,7-8,10-11,13-16,20-21,30,32H,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25);/q-1;+1/t10-,11-,13-,14-,15-,16-,20-,21-;/m1./s1.

What are the key properties of lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3,4-diolate?

lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3,4-diolate has a molecular weight of 669.36 g/mol, XLogP of -7.28, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3,4-diolate is sourced from PubChem (CID 6454884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).