sodium [[(2R,3R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C18H20N3NaO13P2 — CID 153437534

About sodium [[(2R,3R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

sodium [[(2R,3R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 153437534) has the molecular formula C18H20N3NaO13P2 and a molecular weight of 571.30 g/mol. Its IUPAC name is sodium [[(2R,3R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: sodium [[(2R,3R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 153437534
• Molecular Formula: C18H20N3NaO13P2
• Molecular Weight: 571.30 g/mol
• Exact Mass: 571.04
• IUPAC Name: sodium [[(2R,3R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: Cc1ccc2c(Cn3c(=O)ccn([C@@H]4O[C@H](COP(=O)(O)OP(=O)([O-])O)[C@H](O)C4O)c3=O)noc2c1.[Na+]
• InChI: InChI=1S/C18H21N3O13P2.Na/c1-9-2-3-10-11(19-33-12(10)6-9)7-21-14(22)4-5-20(18(21)25)17-16(24)15(23)13(32-17)8-31-36(29,30)34-35(26,27)28;/h2-6,13,15-17,23-24H,7-8H2,1H3,(H,29,30)(H2,26,27,28);/q;+1/p-1/t13-,15+,16?,17-;/m1./s1
• InChIKey: GQSQGRGDHPRMKS-FZSRLDRHSA-M
• XLogP: -4.27
• TPSA: 235.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.30
LogP ≤ 5	-4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [[(2R,3R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of sodium [[(2R,3R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 153437534) is sodium [[(2R,3R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for sodium [[(2R,3R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for sodium [[(2R,3R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is Cc1ccc2c(Cn3c(=O)ccn([C@@H]4O[C@H](COP(=O)(O)OP(=O)([O-])O)[C@H](O)C4O)c3=O)noc2c1.[Na+].

What is the InChIKey of sodium [[(2R,3R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is GQSQGRGDHPRMKS-FZSRLDRHSA-M. The full InChI is InChI=1S/C18H21N3O13P2.Na/c1-9-2-3-10-11(19-33-12(10)6-9)7-21-14(22)4-5-20(18(21)25)17-16(24)15(23)13(32-17)8-31-36(29,30)34-35(26,27)28;/h2-6,13,15-17,23-24H,7-8H2,1H3,(H,29,30)(H2,26,27,28);/q;+1/p-1/t13-,15+,16?,17-;/m1./s1.

What are the key properties of sodium [[(2R,3R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

sodium [[(2R,3R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 571.30 g/mol, XLogP of -4.27, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [[(2R,3R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 153437534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).