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

C23H29N6O8PS — CID 90383051

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

[(1S)-1-phenylethyl] (2R)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate (PubChem CID 90383051) has the molecular formula C23H29N6O8PS and a molecular weight of 580.56 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] (2R)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-phenylethyl] (2R)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate
• PubChem CID: 90383051
• Molecular Formula: C23H29N6O8PS
• Molecular Weight: 580.56 g/mol
• Exact Mass: 580.15
• IUPAC Name: [(1S)-1-phenylethyl] (2R)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@]2(=O)NC(C(=O)O[C@@H](C)c3ccccc3)CS2)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C23H29N6O8PS/c1-12(13-7-5-4-6-8-13)36-20(31)14-10-39-38(33,28-14)35-9-15-17(30)23(2,32)21(37-15)29-11-25-16-18(29)26-22(24)27-19(16)34-3/h4-8,11-12,14-15,17,21,30,32H,9-10H2,1-3H3,(H,28,33)(H2,24,26,27)/t12-,14?,15+,17+,21+,23+,38+/m0/s1
• InChIKey: UBSKQYRONNPCKU-YDNYKLLFSA-N
• XLogP: 1.56
• TPSA: 193.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-phenylethyl] (2R)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate (CID 90383051) is [(1S)-1-phenylethyl] (2R)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate.

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

The canonical SMILES for [(1S)-1-phenylethyl] (2R)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@]2(=O)NC(C(=O)O[C@@H](C)c3ccccc3)CS2)[C@@H](O)[C@@]1(C)O.

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

The InChIKey is UBSKQYRONNPCKU-YDNYKLLFSA-N. The full InChI is InChI=1S/C23H29N6O8PS/c1-12(13-7-5-4-6-8-13)36-20(31)14-10-39-38(33,28-14)35-9-15-17(30)23(2,32)21(37-15)29-11-25-16-18(29)26-22(24)27-19(16)34-3/h4-8,11-12,14-15,17,21,30,32H,9-10H2,1-3H3,(H,28,33)(H2,24,26,27)/t12-,14?,15+,17+,21+,23+,38+/m0/s1.

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

[(1S)-1-phenylethyl] (2R)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate has a molecular weight of 580.56 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-phenylethyl] (2R)-2-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate is sourced from PubChem (CID 90383051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).