5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid

C28H45N5O24P2 — CID 88882887

About 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid

5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 88882887) has the molecular formula C28H45N5O24P2 and a molecular weight of 897.63 g/mol. Its IUPAC name is 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 88882887
• Molecular Formula: C28H45N5O24P2
• Molecular Weight: 897.63 g/mol
• Exact Mass: 897.19
• IUPAC Name: 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)NC1C(O)CC(OP(=O)(O)OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)OC1[C@H](O)[C@H](O)CNC(=O)C[C@H]1OC(COP(=O)(O)O)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C28H45N5O24P2/c1-9(34)31-17-10(35)5-28(26(44)45,57-59(50,51)53-8-14-21(41)23(43)25(55-14)33-3-2-15(29)32-27(33)46)56-24(17)18(38)11(36)6-30-16(37)4-12-19(39)22(42)20(40)13(54-12)7-52-58(47,48)49/h2-3,10-14,17-25,35-36,38-43H,4-8H2,1H3,(H,30,37)(H,31,34)(H,44,45)(H,50,51)(H2,29,32,46)(H2,47,48,49)/t10?,11-,12-,13?,14?,17?,18-,19?,20-,21?,22-,23?,24?,25?,28?/m1/s1
• InChIKey: SCIZEOJPAFJTPG-JVRQVZGXSA-N
• XLogP: -7.80
• TPSA: 468.46 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.63
LogP ≤ 5	-7.80
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid (CID 88882887) is 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid is CC(=O)NC1C(O)CC(OP(=O)(O)OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)OC1[C@H](O)[C@H](O)CNC(=O)C[C@H]1OC(COP(=O)(O)O)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is SCIZEOJPAFJTPG-JVRQVZGXSA-N. The full InChI is InChI=1S/C28H45N5O24P2/c1-9(34)31-17-10(35)5-28(26(44)45,57-59(50,51)53-8-14-21(41)23(43)25(55-14)33-3-2-15(29)32-27(33)46)56-24(17)18(38)11(36)6-30-16(37)4-12-19(39)22(42)20(40)13(54-12)7-52-58(47,48)49/h2-3,10-14,17-25,35-36,38-43H,4-8H2,1H3,(H,30,37)(H,31,34)(H,44,45)(H,50,51)(H2,29,32,46)(H2,47,48,49)/t10?,11-,12-,13?,14?,17?,18-,19?,20-,21?,22-,23?,24?,25?,28?/m1/s1.

What are the key properties of 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 897.63 g/mol, XLogP of -7.80, 17 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 88882887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).