(2S,3S,4R,5R,6R)-5-acetamido-4-azaniumyl-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3-hydroxyoxane-2-carboxylate

C17H24N4O17P2-2 — CID 53262299

About (2S,3S,4R,5R,6R)-5-acetamido-4-azaniumyl-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3-hydroxyoxane-2-carboxylate

(2S,3S,4R,5R,6R)-5-acetamido-4-azaniumyl-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3-hydroxyoxane-2-carboxylate (PubChem CID 53262299) has the molecular formula C17H24N4O17P2-2 and a molecular weight of 618.34 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-5-acetamido-4-azaniumyl-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3-hydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6R)-5-acetamido-4-azaniumyl-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3-hydroxyoxane-2-carboxylate
• PubChem CID: 53262299
• Molecular Formula: C17H24N4O17P2-2
• Molecular Weight: 618.34 g/mol
• Exact Mass: 618.06
• IUPAC Name: (2S,3S,4R,5R,6R)-5-acetamido-4-azaniumyl-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3-hydroxyoxane-2-carboxylate
• 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(=O)[O-])[C@@H](O)[C@@H]1[NH3+]
• InChI: InChI=1S/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/p-2/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1
• InChIKey: RRAQYLXLCYIZBB-HHKCBAECSA-L
• XLogP: -7.91
• TPSA: 338.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.34
LogP ≤ 5	-7.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R,5R,6R)-5-acetamido-4-azaniumyl-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3-hydroxyoxane-2-carboxylate (CID 53262299) is (2S,3S,4R,5R,6R)-5-acetamido-4-azaniumyl-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3-hydroxyoxane-2-carboxylate.

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

The canonical SMILES for (2S,3S,4R,5R,6R)-5-acetamido-4-azaniumyl-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3-hydroxyoxane-2-carboxylate 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(=O)[O-])[C@@H](O)[C@@H]1[NH3+].

What is the InChIKey of (2S,3S,4R,5R,6R)-5-acetamido-4-azaniumyl-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3-hydroxyoxane-2-carboxylate?

The InChIKey is RRAQYLXLCYIZBB-HHKCBAECSA-L. The full InChI is InChI=1S/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/p-2/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1.

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

(2S,3S,4R,5R,6R)-5-acetamido-4-azaniumyl-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3-hydroxyoxane-2-carboxylate has a molecular weight of 618.34 g/mol, XLogP of -7.91, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6R)-5-acetamido-4-azaniumyl-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 53262299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).