[(1R)-1-[[(2R,3R,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid

C21H23ClN5O10P — CID 118469422

About [(1R)-1-[[(2R,3R,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid

[(1R)-1-[[(2R,3R,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (PubChem CID 118469422) has the molecular formula C21H23ClN5O10P and a molecular weight of 571.87 g/mol. Its IUPAC name is [(1R)-1-[[(2R,3R,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R,3R,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• PubChem CID: 118469422
• Molecular Formula: C21H23ClN5O10P
• Molecular Weight: 571.87 g/mol
• Exact Mass: 571.09
• IUPAC Name: [(1R)-1-[[(2R,3R,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
• SMILES: CCOC(=O)[C@H](OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)nc(Cl)nc32)[C@H](O)[C@H]1O)P(=O)(O)O
• InChI: InChI=1S/C21H23ClN5O10P/c1-2-35-19(31)20(38(32,33)34)36-8-11-13(28)14(29)18(37-11)27-9-23-12-15(25-21(22)26-16(12)27)24-17(30)10-6-4-3-5-7-10/h3-7,9,11,13-14,18,20,28-29H,2,8H2,1H3,(H2,32,33,34)(H,24,25,26,30)/t11-,13+,14-,18-,20-/m1/s1
• InChIKey: NRRPZTMRMFJJPM-BVDDYWJCSA-N
• XLogP: 0.43
• TPSA: 215.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.87
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R,3R,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The IUPAC name of [(1R)-1-[[(2R,3R,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (CID 118469422) is [(1R)-1-[[(2R,3R,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [(1R)-1-[[(2R,3R,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The canonical SMILES for [(1R)-1-[[(2R,3R,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is CCOC(=O)[C@H](OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)nc(Cl)nc32)[C@H](O)[C@H]1O)P(=O)(O)O.

What is the InChIKey of [(1R)-1-[[(2R,3R,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

The InChIKey is NRRPZTMRMFJJPM-BVDDYWJCSA-N. The full InChI is InChI=1S/C21H23ClN5O10P/c1-2-35-19(31)20(38(32,33)34)36-8-11-13(28)14(29)18(37-11)27-9-23-12-15(25-21(22)26-16(12)27)24-17(30)10-6-4-3-5-7-10/h3-7,9,11,13-14,18,20,28-29H,2,8H2,1H3,(H2,32,33,34)(H,24,25,26,30)/t11-,13+,14-,18-,20-/m1/s1.

What are the key properties of [(1R)-1-[[(2R,3R,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?

[(1R)-1-[[(2R,3R,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid has a molecular weight of 571.87 g/mol, XLogP of 0.43, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R,3R,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 118469422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).