(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-amino-1,3-thiazol-4-yl)-3-phenylpropanoic acid

C22H22ClN7O6S — CID 155415241

About (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-amino-1,3-thiazol-4-yl)-3-phenylpropanoic acid

(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-amino-1,3-thiazol-4-yl)-3-phenylpropanoic acid (PubChem CID 155415241) has the molecular formula C22H22ClN7O6S and a molecular weight of 547.98 g/mol. Its IUPAC name is (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-amino-1,3-thiazol-4-yl)-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-amino-1,3-thiazol-4-yl)-3-phenylpropanoic acid
• PubChem CID: 155415241
• Molecular Formula: C22H22ClN7O6S
• Molecular Weight: 547.98 g/mol
• Exact Mass: 547.10
• IUPAC Name: (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-amino-1,3-thiazol-4-yl)-3-phenylpropanoic acid
• SMILES: Nc1nc([C@@](Cc2ccccc2)(OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O)[C@@H]2O)C(=O)O)cs1
• InChI: InChI=1S/C22H22ClN7O6S/c23-20-28-16(24)13-17(29-20)30(9-26-13)18-15(32)14(31)11(36-18)7-35-22(19(33)34,12-8-37-21(25)27-12)6-10-4-2-1-3-5-10/h1-5,8-9,11,14-15,18,31-32H,6-7H2,(H2,25,27)(H,33,34)(H2,24,28,29)/t11-,14-,15-,18-,22-/m1/s1
• InChIKey: PNSOMMPTLZZSOV-JSBMJIGBSA-N
• XLogP: 0.96
• TPSA: 204.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.98
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-amino-1,3-thiazol-4-yl)-3-phenylpropanoic acid?

The IUPAC name of (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-amino-1,3-thiazol-4-yl)-3-phenylpropanoic acid (CID 155415241) is (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-amino-1,3-thiazol-4-yl)-3-phenylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-amino-1,3-thiazol-4-yl)-3-phenylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-amino-1,3-thiazol-4-yl)-3-phenylpropanoic acid is Nc1nc([C@@](Cc2ccccc2)(OC[C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O)[C@@H]2O)C(=O)O)cs1.

What is the InChIKey of (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-amino-1,3-thiazol-4-yl)-3-phenylpropanoic acid?

The InChIKey is PNSOMMPTLZZSOV-JSBMJIGBSA-N. The full InChI is InChI=1S/C22H22ClN7O6S/c23-20-28-16(24)13-17(29-20)30(9-26-13)18-15(32)14(31)11(36-18)7-35-22(19(33)34,12-8-37-21(25)27-12)6-10-4-2-1-3-5-10/h1-5,8-9,11,14-15,18,31-32H,6-7H2,(H2,25,27)(H,33,34)(H2,24,28,29)/t11-,14-,15-,18-,22-/m1/s1.

What are the key properties of (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-amino-1,3-thiazol-4-yl)-3-phenylpropanoic acid?

(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-amino-1,3-thiazol-4-yl)-3-phenylpropanoic acid has a molecular weight of 547.98 g/mol, XLogP of 0.96, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-amino-1,3-thiazol-4-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 155415241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).