2-[carboxymethyl-[2-[carboxymethyl-[2-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl]amino]ethyl]amino]acetic acid

C20H31N4O21P3 — CID 57125861

About 2-[carboxymethyl-[2-[carboxymethyl-[2-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[carboxymethyl-[2-[carboxymethyl-[2-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 57125861) has the molecular formula C20H31N4O21P3 and a molecular weight of 756.40 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[carboxymethyl-[2-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[carboxymethyl-[2-[carboxymethyl-[2-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 57125861
• Molecular Formula: C20H31N4O21P3
• Molecular Weight: 756.40 g/mol
• Exact Mass: 756.07
• IUPAC Name: 2-[carboxymethyl-[2-[carboxymethyl-[2-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl]amino]ethyl]amino]acetic acid
• SMILES: Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC2OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H31N4O21P3/c1-11-5-24(20(33)21-18(11)32)19-13(4-12(42-19)10-41-47(37,38)45-48(39,40)44-46(34,35)36)43-17(31)9-23(8-16(29)30)3-2-22(6-14(25)26)7-15(27)28/h5,12-13,19H,2-4,6-10H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,37,38)(H,39,40)(H,21,32,33)(H2,34,35,36)/t12-,13?,19+/m0/s1
• InChIKey: UWESRYMWFYIOFF-PGHULITCSA-N
• XLogP: -2.75
• TPSA: 368.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.40
LogP ≤ 5	-2.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl-[2-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl-[2-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 57125861) is 2-[carboxymethyl-[2-[carboxymethyl-[2-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[carboxymethyl-[2-[carboxymethyl-[2-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[carboxymethyl-[2-[carboxymethyl-[2-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl]amino]ethyl]amino]acetic acid is Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC2OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c(=O)[nH]c1=O.

What is the InChIKey of 2-[carboxymethyl-[2-[carboxymethyl-[2-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl]amino]ethyl]amino]acetic acid?

The InChIKey is UWESRYMWFYIOFF-PGHULITCSA-N. The full InChI is InChI=1S/C20H31N4O21P3/c1-11-5-24(20(33)21-18(11)32)19-13(4-12(42-19)10-41-47(37,38)45-48(39,40)44-46(34,35)36)43-17(31)9-23(8-16(29)30)3-2-22(6-14(25)26)7-15(27)28/h5,12-13,19H,2-4,6-10H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,37,38)(H,39,40)(H,21,32,33)(H2,34,35,36)/t12-,13?,19+/m0/s1.

What are the key properties of 2-[carboxymethyl-[2-[carboxymethyl-[2-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl]amino]ethyl]amino]acetic acid?

2-[carboxymethyl-[2-[carboxymethyl-[2-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 756.40 g/mol, XLogP of -2.75, 20 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl-[2-[carboxymethyl-[2-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 57125861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).