disodium;N-[(3R,4R,5R,6R)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate

C17H25N3Na2O17P2 — CID 170852662

About disodium;N-[(3R,4R,5R,6R)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate

disodium;N-[(3R,4R,5R,6R)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate (PubChem CID 170852662) has the molecular formula C17H25N3Na2O17P2 and a molecular weight of 651.32 g/mol. Its IUPAC name is disodium;N-[(3R,4R,5R,6R)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate.

Molecular Properties

• Compound Name: disodium;N-[(3R,4R,5R,6R)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate
• PubChem CID: 170852662
• Molecular Formula: C17H25N3Na2O17P2
• Molecular Weight: 651.32 g/mol
• Exact Mass: 651.05
• IUPAC Name: disodium;N-[(3R,4R,5R,6R)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate
• SMILES: C/C([O-])=N\[C@H]1C(OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O.[Na+].[Na+]
• InChI: InChI=1S/C17H27N3O17P2.2Na/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28;;/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28);;/q;2*+1/p-2/t7-,8-,10-,11+,12-,13-,14-,15?,16?;;/m1../s1
• InChIKey: HXWKMJZFIJNGES-QCVFHWOISA-L
• XLogP: -11.22
• TPSA: 315.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.32
LogP ≤ 5	-11.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;N-[(3R,4R,5R,6R)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate?

The IUPAC name of disodium;N-[(3R,4R,5R,6R)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate (CID 170852662) is disodium;N-[(3R,4R,5R,6R)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate.

What is the SMILES notation for disodium;N-[(3R,4R,5R,6R)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate?

The canonical SMILES for disodium;N-[(3R,4R,5R,6R)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate is C/C([O-])=N\[C@H]1C(OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O.[Na+].[Na+].

What is the InChIKey of disodium;N-[(3R,4R,5R,6R)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate?

The InChIKey is HXWKMJZFIJNGES-QCVFHWOISA-L. The full InChI is InChI=1S/C17H27N3O17P2.2Na/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28;;/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28);;/q;2*+1/p-2/t7-,8-,10-,11+,12-,13-,14-,15?,16?;;/m1../s1.

What are the key properties of disodium;N-[(3R,4R,5R,6R)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate?

disodium;N-[(3R,4R,5R,6R)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate has a molecular weight of 651.32 g/mol, XLogP of -11.22, 10 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;N-[(3R,4R,5R,6R)-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate is sourced from PubChem (CID 170852662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).