trisodium;[[(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;hydride

C18H22N3Na3O13P2 — CID 158337228

About trisodium;[[(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;hydride

trisodium;[[(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;hydride (PubChem CID 158337228) has the molecular formula C18H22N3Na3O13P2 and a molecular weight of 619.30 g/mol. Its IUPAC name is trisodium;[[(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;hydride.

Molecular Properties

• Compound Name: trisodium;[[(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;hydride
• PubChem CID: 158337228
• Molecular Formula: C18H22N3Na3O13P2
• Molecular Weight: 619.30 g/mol
• Exact Mass: 619.03
• IUPAC Name: trisodium;[[(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;hydride
• SMILES: Cc1ccc2c(Cn3c(=O)ccn([C@@H]4O[C@H](COP(=O)(O)OP(=O)([O-])O)[C@H](O)C4O)c3=O)noc2c1.[H-].[H-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C18H21N3O13P2.3Na.2H/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;3*+1;2*-1/p-1/t13-,15+,16?,17-;;;;;/m1...../s1
• InChIKey: ODHIMQQUIHBRAE-IHJJDRJDSA-M
• XLogP: -10.04
• TPSA: 235.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.30
LogP ≤ 5	-10.04
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 trisodium;[[(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;hydride?

The IUPAC name of trisodium;[[(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;hydride (CID 158337228) is trisodium;[[(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;hydride.

What is the SMILES notation for trisodium;[[(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;hydride?

The canonical SMILES for trisodium;[[(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;hydride is Cc1ccc2c(Cn3c(=O)ccn([C@@H]4O[C@H](COP(=O)(O)OP(=O)([O-])O)[C@H](O)C4O)c3=O)noc2c1.[H-].[H-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;[[(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;hydride?

The InChIKey is ODHIMQQUIHBRAE-IHJJDRJDSA-M. The full InChI is InChI=1S/C18H21N3O13P2.3Na.2H/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;3*+1;2*-1/p-1/t13-,15+,16?,17-;;;;;/m1...../s1.

What are the key properties of trisodium;[[(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;hydride?

trisodium;[[(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;hydride has a molecular weight of 619.30 g/mol, XLogP of -10.04, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;[[(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;hydride is sourced from PubChem (CID 158337228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).