2-[4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-carboxy-2-(tetrazolidin-5-yl)ethyl]phenyl]benzoic acid

C28H30ClN9O8 — CID 162533509

About 2-[4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-carboxy-2-(tetrazolidin-5-yl)ethyl]phenyl]benzoic acid

2-[4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-carboxy-2-(tetrazolidin-5-yl)ethyl]phenyl]benzoic acid (PubChem CID 162533509) has the molecular formula C28H30ClN9O8 and a molecular weight of 656.06 g/mol. Its IUPAC name is 2-[4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-carboxy-2-(tetrazolidin-5-yl)ethyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-carboxy-2-(tetrazolidin-5-yl)ethyl]phenyl]benzoic acid
• PubChem CID: 162533509
• Molecular Formula: C28H30ClN9O8
• Molecular Weight: 656.06 g/mol
• Exact Mass: 655.19
• IUPAC Name: 2-[4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-carboxy-2-(tetrazolidin-5-yl)ethyl]phenyl]benzoic acid
• SMILES: C[C@@]1(O)[C@@H](COC(Cc2ccc(-c3ccccc3C(=O)O)cc2)(C(=O)O)C2NNNN2)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
• InChI: InChI=1S/C28H30ClN9O8/c1-27(44)17(46-22(19(27)39)38-12-31-18-20(30)32-26(29)33-21(18)38)11-45-28(25(42)43,24-34-36-37-35-24)10-13-6-8-14(9-7-13)15-4-2-3-5-16(15)23(40)41/h2-9,12,17,19,22,24,34-37,39,44H,10-11H2,1H3,(H,40,41)(H,42,43)(H2,30,32,33)/t17-,19+,22-,27-,28?/m1/s1
• InChIKey: RSGZPBINFGITDM-IXHRALMFSA-N
• XLogP: -0.04
• TPSA: 251.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.06
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-carboxy-2-(tetrazolidin-5-yl)ethyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-carboxy-2-(tetrazolidin-5-yl)ethyl]phenyl]benzoic acid (CID 162533509) is 2-[4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-carboxy-2-(tetrazolidin-5-yl)ethyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-carboxy-2-(tetrazolidin-5-yl)ethyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-carboxy-2-(tetrazolidin-5-yl)ethyl]phenyl]benzoic acid is C[C@@]1(O)[C@@H](COC(Cc2ccc(-c3ccccc3C(=O)O)cc2)(C(=O)O)C2NNNN2)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O.

What is the InChIKey of 2-[4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-carboxy-2-(tetrazolidin-5-yl)ethyl]phenyl]benzoic acid?

The InChIKey is RSGZPBINFGITDM-IXHRALMFSA-N. The full InChI is InChI=1S/C28H30ClN9O8/c1-27(44)17(46-22(19(27)39)38-12-31-18-20(30)32-26(29)33-21(18)38)11-45-28(25(42)43,24-34-36-37-35-24)10-13-6-8-14(9-7-13)15-4-2-3-5-16(15)23(40)41/h2-9,12,17,19,22,24,34-37,39,44H,10-11H2,1H3,(H,40,41)(H,42,43)(H2,30,32,33)/t17-,19+,22-,27-,28?/m1/s1.

What are the key properties of 2-[4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-carboxy-2-(tetrazolidin-5-yl)ethyl]phenyl]benzoic acid?

2-[4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-carboxy-2-(tetrazolidin-5-yl)ethyl]phenyl]benzoic acid has a molecular weight of 656.06 g/mol, XLogP of -0.04, 10 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-carboxy-2-(tetrazolidin-5-yl)ethyl]phenyl]benzoic acid is sourced from PubChem (CID 162533509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).