(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid

C29H27ClN6O6S — CID 146276576

About (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid

(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid (PubChem CID 146276576) has the molecular formula C29H27ClN6O6S and a molecular weight of 623.09 g/mol. Its IUPAC name is (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid
• PubChem CID: 146276576
• Molecular Formula: C29H27ClN6O6S
• Molecular Weight: 623.09 g/mol
• Exact Mass: 622.14
• IUPAC Name: (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid
• SMILES: C[C@@]1(O)[C@@H](CO[C@@](Cc2ccc(-c3ccccc3)cc2)(C(=O)O)c2cscn2)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C29H27ClN6O6S/c1-28(40)20(42-25(22(28)37)36-14-32-21-23(31)34-27(30)35-24(21)36)12-41-29(26(38)39,19-13-43-15-33-19)11-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,13-15,20,22,25,37,40H,11-12H2,1H3,(H,38,39)(H2,31,34,35)/t20-,22+,25-,28-,29-/m1/s1
• InChIKey: BQADBQDSVZWGKD-ZSYLJOELSA-N
• XLogP: 3.43
• TPSA: 178.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.09
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid (CID 146276576) is (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid.

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

The canonical SMILES for (2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid is C[C@@]1(O)[C@@H](CO[C@@](Cc2ccc(-c3ccccc3)cc2)(C(=O)O)c2cscn2)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O.

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

The InChIKey is BQADBQDSVZWGKD-ZSYLJOELSA-N. The full InChI is InChI=1S/C29H27ClN6O6S/c1-28(40)20(42-25(22(28)37)36-14-32-21-23(31)34-27(30)35-24(21)36)12-41-29(26(38)39,19-13-43-15-33-19)11-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,13-15,20,22,25,37,40H,11-12H2,1H3,(H,38,39)(H2,31,34,35)/t20-,22+,25-,28-,29-/m1/s1.

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

(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid has a molecular weight of 623.09 g/mol, XLogP of 3.43, 9 rotatable bonds, 4 hydrogen bond donors, and 12 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-dihydroxy-3-methyloxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 146276576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).