2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid

C28H45N4O24P3 — CID 46874037

About 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid

2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid (PubChem CID 46874037) has the molecular formula C28H45N4O24P3 and a molecular weight of 914.59 g/mol. Its IUPAC name is 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
• PubChem CID: 46874037
• Molecular Formula: C28H45N4O24P3
• Molecular Weight: 914.59 g/mol
• Exact Mass: 914.16
• IUPAC Name: 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
• SMILES: CC(=O)NC1C(OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)OC(CO)C(O)C1O[C@H](C)C(=O)N[C@@H](C)P(=O)(O)CC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C28H45N4O24P3/c1-11(24(41)30-13(3)57(45,46)10-14(26(42)43)4-5-18(36)37)52-23-19(29-12(2)34)27(54-15(8-33)21(23)39)55-59(49,50)56-58(47,48)51-9-16-20(38)22(40)25(53-16)32-7-6-17(35)31-28(32)44/h6-7,11,13-16,19-23,25,27,33,38-40H,4-5,8-10H2,1-3H3,(H,29,34)(H,30,41)(H,36,37)(H,42,43)(H,45,46)(H,47,48)(H,49,50)(H,31,35,44)/t11-,13-,14?,15?,16-,19?,20-,21?,22-,23?,25?,27?/m1/s1
• InChIKey: UNMVKLDWRXXXQD-XWHQUABXSA-N
• XLogP: -3.94
• TPSA: 435.86 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.59
LogP ≤ 5	-3.94
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?

The IUPAC name of 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid (CID 46874037) is 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid.

What is the SMILES notation for 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?

The canonical SMILES for 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid is CC(=O)NC1C(OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)OC(CO)C(O)C1O[C@H](C)C(=O)N[C@@H](C)P(=O)(O)CC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?

The InChIKey is UNMVKLDWRXXXQD-XWHQUABXSA-N. The full InChI is InChI=1S/C28H45N4O24P3/c1-11(24(41)30-13(3)57(45,46)10-14(26(42)43)4-5-18(36)37)52-23-19(29-12(2)34)27(54-15(8-33)21(23)39)55-59(49,50)56-58(47,48)51-9-16-20(38)22(40)25(53-16)32-7-6-17(35)31-28(32)44/h6-7,11,13-16,19-23,25,27,33,38-40H,4-5,8-10H2,1-3H3,(H,29,34)(H,30,41)(H,36,37)(H,42,43)(H,45,46)(H,47,48)(H,49,50)(H,31,35,44)/t11-,13-,14?,15?,16-,19?,20-,21?,22-,23?,25?,27?/m1/s1.

What are the key properties of 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?

2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid has a molecular weight of 914.59 g/mol, XLogP of -3.94, 21 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 46874037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).