2-[2-[[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid

C20H30N7O20P3 — CID 54324107

About 2-[2-[[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 54324107) has the molecular formula C20H30N7O20P3 and a molecular weight of 781.41 g/mol. Its IUPAC name is 2-[2-[[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
• PubChem CID: 54324107
• Molecular Formula: C20H30N7O20P3
• Molecular Weight: 781.41 g/mol
• Exact Mass: 781.08
• IUPAC Name: 2-[2-[[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)[C@H]1O
• InChI: InChI=1S/C20H30N7O20P3/c21-18-15-19(23-8-22-18)27(9-24-15)20-16(35)17(10(44-20)7-43-49(39,40)47-50(41,42)46-48(36,37)38)45-14(34)6-26(5-13(32)33)2-1-25(3-11(28)29)4-12(30)31/h8-10,16-17,20,35H,1-7H2,(H,28,29)(H,30,31)(H,32,33)(H,39,40)(H,41,42)(H2,21,22,23)(H2,36,37,38)/t10-,16-,17-,20-/m1/s1
• InChIKey: STRWFZNGJMYVLG-ZCRDOHJNSA-N
• XLogP: -3.22
• TPSA: 403.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.41
LogP ≤ 5	-3.22
H-Bond Donors ≤ 5	9
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-[2-[[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[2-[[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid (CID 54324107) is 2-[2-[[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[2-[[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[2-[[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)[C@H]1O.

What is the InChIKey of 2-[2-[[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?

The InChIKey is STRWFZNGJMYVLG-ZCRDOHJNSA-N. The full InChI is InChI=1S/C20H30N7O20P3/c21-18-15-19(23-8-22-18)27(9-24-15)20-16(35)17(10(44-20)7-43-49(39,40)47-50(41,42)46-48(36,37)38)45-14(34)6-26(5-13(32)33)2-1-25(3-11(28)29)4-12(30)31/h8-10,16-17,20,35H,1-7H2,(H,28,29)(H,30,31)(H,32,33)(H,39,40)(H,41,42)(H2,21,22,23)(H2,36,37,38)/t10-,16-,17-,20-/m1/s1.

What are the key properties of 2-[2-[[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?

2-[2-[[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 781.41 g/mol, XLogP of -3.22, 20 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 54324107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).