5-[[(2R,3R,4S,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]-2,5-dioxopentanoate

C22H29N4O19P2-3 — CID 126961228

About 5-[[(2R,3R,4S,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]-2,5-dioxopentanoate

5-[[(2R,3R,4S,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]-2,5-dioxopentanoate (PubChem CID 126961228) has the molecular formula C22H29N4O19P2-3 and a molecular weight of 715.43 g/mol. Its IUPAC name is 5-[[(2R,3R,4S,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]-2,5-dioxopentanoate.

Molecular Properties

• Compound Name: 5-[[(2R,3R,4S,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]-2,5-dioxopentanoate
• PubChem CID: 126961228
• Molecular Formula: C22H29N4O19P2-3
• Molecular Weight: 715.43 g/mol
• Exact Mass: 715.09
• IUPAC Name: 5-[[(2R,3R,4S,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]-2,5-dioxopentanoate
• SMILES: CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C)[C@H](NC(=O)CCC(=O)C(=O)[O-])[C@@H]1O
• InChI: InChI=1S/C22H32N4O19P2/c1-8-14(24-12(29)4-3-10(28)20(34)35)17(32)15(23-9(2)27)21(42-8)44-47(39,40)45-46(37,38)41-7-11-16(31)18(33)19(43-11)26-6-5-13(30)25-22(26)36/h5-6,8,11,14-19,21,31-33H,3-4,7H2,1-2H3,(H,23,27)(H,24,29)(H,34,35)(H,37,38)(H,39,40)(H,25,30,36)/p-3/t8-,11-,14+,15-,16-,17+,18-,19-,21-/m1/s1
• InChIKey: WAFROVLSXQEOIX-FMTQOTBGSA-K
• XLogP: -6.66
• TPSA: 357.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.43
LogP ≤ 5	-6.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3R,4S,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]-2,5-dioxopentanoate?

The IUPAC name of 5-[[(2R,3R,4S,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]-2,5-dioxopentanoate (CID 126961228) is 5-[[(2R,3R,4S,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]-2,5-dioxopentanoate.

What is the SMILES notation for 5-[[(2R,3R,4S,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]-2,5-dioxopentanoate?

The canonical SMILES for 5-[[(2R,3R,4S,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]-2,5-dioxopentanoate is CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C)[C@H](NC(=O)CCC(=O)C(=O)[O-])[C@@H]1O.

What is the InChIKey of 5-[[(2R,3R,4S,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]-2,5-dioxopentanoate?

The InChIKey is WAFROVLSXQEOIX-FMTQOTBGSA-K. The full InChI is InChI=1S/C22H32N4O19P2/c1-8-14(24-12(29)4-3-10(28)20(34)35)17(32)15(23-9(2)27)21(42-8)44-47(39,40)45-46(37,38)41-7-11-16(31)18(33)19(43-11)26-6-5-13(30)25-22(26)36/h5-6,8,11,14-19,21,31-33H,3-4,7H2,1-2H3,(H,23,27)(H,24,29)(H,34,35)(H,37,38)(H,39,40)(H,25,30,36)/p-3/t8-,11-,14+,15-,16-,17+,18-,19-,21-/m1/s1.

What are the key properties of 5-[[(2R,3R,4S,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]-2,5-dioxopentanoate?

5-[[(2R,3R,4S,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]-2,5-dioxopentanoate has a molecular weight of 715.43 g/mol, XLogP of -6.66, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R,3R,4S,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]-2,5-dioxopentanoate is sourced from PubChem (CID 126961228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).