sodium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate

C24H30N9NaO13P2 — CID 169308537

About sodium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate

sodium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate (PubChem CID 169308537) has the molecular formula C24H30N9NaO13P2 and a molecular weight of 737.49 g/mol. Its IUPAC name is sodium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate.

Molecular Properties

• Compound Name: sodium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate
• PubChem CID: 169308537
• Molecular Formula: C24H30N9NaO13P2
• Molecular Weight: 737.49 g/mol
• Exact Mass: 737.13
• IUPAC Name: sodium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate
• SMILES: CO[C@@H]1[C@H](OP(C)(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H](COP(=O)([O-])n2ccnc2)O[C@H]1n1cnc2c(N)ncnc21.[Na+]
• InChI: InChI=1S/C24H31N9O13P2.Na/c1-41-19-18(46-47(2,38)42-7-12-16(35)17(36)22(44-12)32-5-3-14(34)30-24(32)37)13(8-43-48(39,40)31-6-4-26-10-31)45-23(19)33-11-29-15-20(25)27-9-28-21(15)33;/h3-6,9-13,16-19,22-23,35-36H,7-8H2,1-2H3,(H,39,40)(H2,25,27,28)(H,30,34,37);/q;+1/p-1/t12-,13-,16-,17-,18-,19-,22-,23-,47?;/m1./s1
• InChIKey: VZFIEDPPCFYNTO-KHJZRZDJSA-M
• XLogP: -5.05
• TPSA: 295.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.49
LogP ≤ 5	-5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate?

The IUPAC name of sodium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate (CID 169308537) is sodium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate.

What is the SMILES notation for sodium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate?

The canonical SMILES for sodium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate is CO[C@@H]1[C@H](OP(C)(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H](COP(=O)([O-])n2ccnc2)O[C@H]1n1cnc2c(N)ncnc21.[Na+].

What is the InChIKey of sodium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate?

The InChIKey is VZFIEDPPCFYNTO-KHJZRZDJSA-M. The full InChI is InChI=1S/C24H31N9O13P2.Na/c1-41-19-18(46-47(2,38)42-7-12-16(35)17(36)22(44-12)32-5-3-14(34)30-24(32)37)13(8-43-48(39,40)31-6-4-26-10-31)45-23(19)33-11-29-15-20(25)27-9-28-21(15)33;/h3-6,9-13,16-19,22-23,35-36H,7-8H2,1-2H3,(H,39,40)(H2,25,27,28)(H,30,34,37);/q;+1/p-1/t12-,13-,16-,17-,18-,19-,22-,23-,47?;/m1./s1.

What are the key properties of sodium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate?

sodium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate has a molecular weight of 737.49 g/mol, XLogP of -5.05, 12 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinate is sourced from PubChem (CID 169308537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).