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-[(2S,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid

C28H45N5O25P2 — CID 88910102

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-[(2S,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]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-[(2S,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 88910102) has the molecular formula C28H45N5O25P2 and a molecular weight of 913.63 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-[(2S,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]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-[(2S,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 88910102
• Molecular Formula: C28H45N5O25P2
• Molecular Weight: 913.63 g/mol
• Exact Mass: 913.19
• 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-[(2S,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]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)CO[C@H]1OC(COP(=O)(O)O)[C@@H](O)C(O)[C@H]1O
• InChI: InChI=1S/C28H45N5O25P2/c1-9(34)31-16-10(35)4-28(26(44)45,58-60(50,51)54-7-12-19(40)21(42)24(55-12)33-3-2-14(29)32-27(33)46)57-23(16)17(38)11(36)5-30-15(37)8-52-25-22(43)20(41)18(39)13(56-25)6-53-59(47,48)49/h2-3,10-13,16-25,35-36,38-43H,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?,16?,17-,18-,19?,20?,21?,22-,23?,24?,25+,28?/m1/s1
• InChIKey: RUDFPNANNFCVIU-SRGXWYNSSA-N
• XLogP: -8.21
• TPSA: 477.69 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.63
LogP ≤ 5	-8.21
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

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-[(2S,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]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-[(2S,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid (CID 88910102) 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-[(2S,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]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-[(2S,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]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-[(2S,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]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)CO[C@H]1OC(COP(=O)(O)O)[C@@H](O)C(O)[C@H]1O.

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-[(2S,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is RUDFPNANNFCVIU-SRGXWYNSSA-N. The full InChI is InChI=1S/C28H45N5O25P2/c1-9(34)31-16-10(35)4-28(26(44)45,58-60(50,51)54-7-12-19(40)21(42)24(55-12)33-3-2-14(29)32-27(33)46)57-23(16)17(38)11(36)5-30-15(37)8-52-25-22(43)20(41)18(39)13(56-25)6-53-59(47,48)49/h2-3,10-13,16-25,35-36,38-43H,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?,16?,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-[(2S,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]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-[(2S,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 913.63 g/mol, XLogP of -8.21, 18 rotatable bonds, 15 hydrogen bond donors, and 24 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-[(2S,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 88910102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).