2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-3-oxopropanoic acid

C27H32ClFN6O8 — CID 135194272

About 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-3-oxopropanoic acid

2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-3-oxopropanoic acid (PubChem CID 135194272) has the molecular formula C27H32ClFN6O8 and a molecular weight of 623.04 g/mol. Its IUPAC name is 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-3-oxopropanoic acid
• PubChem CID: 135194272
• Molecular Formula: C27H32ClFN6O8
• Molecular Weight: 623.04 g/mol
• Exact Mass: 622.20
• IUPAC Name: 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-3-oxopropanoic acid
• SMILES: Cc1cccc(CC(OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](F)[C@@H]2O)(C(=O)O)C(=O)OCCN2CCOCC2)c1
• InChI: InChI=1S/C27H32ClFN6O8/c1-15-3-2-4-16(11-15)12-27(24(37)38,25(39)41-10-7-34-5-8-40-9-6-34)42-13-17-20(36)18(29)23(43-17)35-14-31-19-21(30)32-26(28)33-22(19)35/h2-4,11,14,17-18,20,23,36H,5-10,12-13H2,1H3,(H,37,38)(H2,30,32,33)/t17-,18+,20-,23-,27?/m1/s1
• InChIKey: YHBCCQRLNKNHGE-KEKCCBBYSA-N
• XLogP: 0.92
• TPSA: 184.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.04
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-3-oxopropanoic acid?

The IUPAC name of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-3-oxopropanoic acid (CID 135194272) is 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-3-oxopropanoic acid.

What is the SMILES notation for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-3-oxopropanoic acid?

The canonical SMILES for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-3-oxopropanoic acid is Cc1cccc(CC(OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](F)[C@@H]2O)(C(=O)O)C(=O)OCCN2CCOCC2)c1.

What is the InChIKey of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-3-oxopropanoic acid?

The InChIKey is YHBCCQRLNKNHGE-KEKCCBBYSA-N. The full InChI is InChI=1S/C27H32ClFN6O8/c1-15-3-2-4-16(11-15)12-27(24(37)38,25(39)41-10-7-34-5-8-40-9-6-34)42-13-17-20(36)18(29)23(43-17)35-14-31-19-21(30)32-26(28)33-22(19)35/h2-4,11,14,17-18,20,23,36H,5-10,12-13H2,1H3,(H,37,38)(H2,30,32,33)/t17-,18+,20-,23-,27?/m1/s1.

What are the key properties of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-3-oxopropanoic acid?

2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-3-oxopropanoic acid has a molecular weight of 623.04 g/mol, XLogP of 0.92, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-3-oxopropanoic acid is sourced from PubChem (CID 135194272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).