disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[(3-methylphenyl)methyl]phosphinate

C17H20N2Na2O11P2 — CID 10962532

About disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[(3-methylphenyl)methyl]phosphinate

disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[(3-methylphenyl)methyl]phosphinate (PubChem CID 10962532) has the molecular formula C17H20N2Na2O11P2 and a molecular weight of 536.28 g/mol. Its IUPAC name is disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[(3-methylphenyl)methyl]phosphinate.

Molecular Properties

• Compound Name: disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[(3-methylphenyl)methyl]phosphinate
• PubChem CID: 10962532
• Molecular Formula: C17H20N2Na2O11P2
• Molecular Weight: 536.28 g/mol
• Exact Mass: 536.03
• IUPAC Name: disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[(3-methylphenyl)methyl]phosphinate
• SMILES: Cc1cccc(CP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)c1.[Na+].[Na+]
• InChI: InChI=1S/C17H22N2O11P2.2Na/c1-10-3-2-4-11(7-10)9-31(24,25)30-32(26,27)28-8-12-14(21)15(22)16(29-12)19-6-5-13(20)18-17(19)23;;/h2-7,12,14-16,21-22H,8-9H2,1H3,(H,24,25)(H,26,27)(H,18,20,23);;/q;2*+1/p-2/t12-,14-,15-,16-;;/m1../s1
• InChIKey: DCADYENVBVMAIZ-BWBFMJMBSA-L
• XLogP: -7.27
• TPSA: 203.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.28
LogP ≤ 5	-7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[(3-methylphenyl)methyl]phosphinate?

The IUPAC name of disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[(3-methylphenyl)methyl]phosphinate (CID 10962532) is disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[(3-methylphenyl)methyl]phosphinate.

What is the SMILES notation for disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[(3-methylphenyl)methyl]phosphinate?

The canonical SMILES for disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[(3-methylphenyl)methyl]phosphinate is Cc1cccc(CP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)c1.[Na+].[Na+].

What is the InChIKey of disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[(3-methylphenyl)methyl]phosphinate?

The InChIKey is DCADYENVBVMAIZ-BWBFMJMBSA-L. The full InChI is InChI=1S/C17H22N2O11P2.2Na/c1-10-3-2-4-11(7-10)9-31(24,25)30-32(26,27)28-8-12-14(21)15(22)16(29-12)19-6-5-13(20)18-17(19)23;;/h2-7,12,14-16,21-22H,8-9H2,1H3,(H,24,25)(H,26,27)(H,18,20,23);;/q;2*+1/p-2/t12-,14-,15-,16-;;/m1../s1.

What are the key properties of disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[(3-methylphenyl)methyl]phosphinate?

disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[(3-methylphenyl)methyl]phosphinate has a molecular weight of 536.28 g/mol, XLogP of -7.27, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[(3-methylphenyl)methyl]phosphinate is sourced from PubChem (CID 10962532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).