[(1R)-1-phenylethyl] (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate

C22H27N6O8PS — CID 136645377

About [(1R)-1-phenylethyl] (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate

[(1R)-1-phenylethyl] (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate (PubChem CID 136645377) has the molecular formula C22H27N6O8PS and a molecular weight of 566.53 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-phenylethyl] (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate
• PubChem CID: 136645377
• Molecular Formula: C22H27N6O8PS
• Molecular Weight: 566.53 g/mol
• Exact Mass: 566.13
• IUPAC Name: [(1R)-1-phenylethyl] (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate
• SMILES: C[C@@H](OC(=O)[C@H]1CSP(=O)(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@](C)(O)[C@@H]2O)N1)c1ccccc1
• InChI: InChI=1S/C22H27N6O8PS/c1-11(12-6-4-3-5-7-12)35-19(31)13-9-38-37(33,27-13)34-8-14-16(29)22(2,32)20(36-14)28-10-24-15-17(28)25-21(23)26-18(15)30/h3-7,10-11,13-14,16,20,29,32H,8-9H2,1-2H3,(H,27,33)(H3,23,25,26,30)/t11-,13-,14-,16-,20-,22-,37?/m1/s1
• InChIKey: GBMDQIKICFSDQF-SFYIQPFTSA-N
• XLogP: 0.85
• TPSA: 203.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate?

The IUPAC name of [(1R)-1-phenylethyl] (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate (CID 136645377) is [(1R)-1-phenylethyl] (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate.

What is the SMILES notation for [(1R)-1-phenylethyl] (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate?

The canonical SMILES for [(1R)-1-phenylethyl] (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate is C[C@@H](OC(=O)[C@H]1CSP(=O)(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@](C)(O)[C@@H]2O)N1)c1ccccc1.

What is the InChIKey of [(1R)-1-phenylethyl] (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate?

The InChIKey is GBMDQIKICFSDQF-SFYIQPFTSA-N. The full InChI is InChI=1S/C22H27N6O8PS/c1-11(12-6-4-3-5-7-12)35-19(31)13-9-38-37(33,27-13)34-8-14-16(29)22(2,32)20(36-14)28-10-24-15-17(28)25-21(23)26-18(15)30/h3-7,10-11,13-14,16,20,29,32H,8-9H2,1-2H3,(H,27,33)(H3,23,25,26,30)/t11-,13-,14-,16-,20-,22-,37?/m1/s1.

What are the key properties of [(1R)-1-phenylethyl] (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate?

[(1R)-1-phenylethyl] (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate has a molecular weight of 566.53 g/mol, XLogP of 0.85, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-phenylethyl] (4S)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate is sourced from PubChem (CID 136645377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).