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

C24H31N6O8PS — CID 90381088

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

[(1S)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphosphinane-4-carboxylate (PubChem CID 90381088) has the molecular formula C24H31N6O8PS and a molecular weight of 594.59 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphosphinane-4-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphosphinane-4-carboxylate
• PubChem CID: 90381088
• Molecular Formula: C24H31N6O8PS
• Molecular Weight: 594.59 g/mol
• Exact Mass: 594.17
• IUPAC Name: [(1S)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphosphinane-4-carboxylate
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1OC(COP2(=O)NC(C(=O)O[C@@H](C)c3ccccc3)CCS2)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C24H31N6O8PS/c1-13(14-7-5-4-6-8-14)37-21(32)15-9-10-40-39(34,29-15)36-11-16-18(31)24(2,33)22(38-16)30-12-26-17-19(30)27-23(25)28-20(17)35-3/h4-8,12-13,15-16,18,22,31,33H,9-11H2,1-3H3,(H,29,34)(H2,25,27,28)/t13-,15?,16?,18+,22+,24+,39?/m0/s1
• InChIKey: BIRRUHRJAQBPLJ-RHJMBLRYSA-N
• XLogP: 1.95
• TPSA: 193.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	1.95
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] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphosphinane-4-carboxylate?

The IUPAC name of [(1S)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphosphinane-4-carboxylate (CID 90381088) is [(1S)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphosphinane-4-carboxylate.

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

The canonical SMILES for [(1S)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphosphinane-4-carboxylate is COc1nc(N)nc2c1ncn2[C@@H]1OC(COP2(=O)NC(C(=O)O[C@@H](C)c3ccccc3)CCS2)[C@@H](O)[C@@]1(C)O.

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

The InChIKey is BIRRUHRJAQBPLJ-RHJMBLRYSA-N. The full InChI is InChI=1S/C24H31N6O8PS/c1-13(14-7-5-4-6-8-14)37-21(32)15-9-10-40-39(34,29-15)36-11-16-18(31)24(2,33)22(38-16)30-12-26-17-19(30)27-23(25)28-20(17)35-3/h4-8,12-13,15-16,18,22,31,33H,9-11H2,1-3H3,(H,29,34)(H2,25,27,28)/t13-,15?,16?,18+,22+,24+,39?/m0/s1.

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

[(1S)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphosphinane-4-carboxylate has a molecular weight of 594.59 g/mol, XLogP of 1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-phenylethyl] 2-[[(3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphosphinane-4-carboxylate is sourced from PubChem (CID 90381088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).