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

C23H28N5O8PS — CID 136645335

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

1-phenylethyl 2-[[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate (PubChem CID 136645335) has the molecular formula C23H28N5O8PS and a molecular weight of 565.55 g/mol. Its IUPAC name is 1-phenylethyl 2-[[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate.

Molecular Properties

• Compound Name: 1-phenylethyl 2-[[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate
• PubChem CID: 136645335
• Molecular Formula: C23H28N5O8PS
• Molecular Weight: 565.55 g/mol
• Exact Mass: 565.14
• IUPAC Name: 1-phenylethyl 2-[[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate
• SMILES: Cc1nc2c(ncn2C2O[C@H](COP3(=O)NC(C(=O)OC(C)c4ccccc4)CS3)[C@@H](O)[C@@]2(C)O)c(=O)[nH]1
• InChI: InChI=1S/C23H28N5O8PS/c1-12(14-7-5-4-6-8-14)35-21(31)15-10-38-37(33,27-15)34-9-16-18(29)23(3,32)22(36-16)28-11-24-17-19(28)25-13(2)26-20(17)30/h4-8,11-12,15-16,18,22,29,32H,9-10H2,1-3H3,(H,27,33)(H,25,26,30)/t12?,15?,16-,18-,22?,23-,37?/m1/s1
• InChIKey: LCGGSDNVKLJUMB-QXSSBSBPSA-N
• XLogP: 1.57
• TPSA: 177.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.55
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-phenylethyl 2-[[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate (CID 136645335) is 1-phenylethyl 2-[[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate.

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

The canonical SMILES for 1-phenylethyl 2-[[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate is Cc1nc2c(ncn2C2O[C@H](COP3(=O)NC(C(=O)OC(C)c4ccccc4)CS3)[C@@H](O)[C@@]2(C)O)c(=O)[nH]1.

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

The InChIKey is LCGGSDNVKLJUMB-QXSSBSBPSA-N. The full InChI is InChI=1S/C23H28N5O8PS/c1-12(14-7-5-4-6-8-14)35-21(31)15-10-38-37(33,27-15)34-9-16-18(29)23(3,32)22(36-16)28-11-24-17-19(28)25-13(2)26-20(17)30/h4-8,11-12,15-16,18,22,29,32H,9-10H2,1-3H3,(H,27,33)(H,25,26,30)/t12?,15?,16-,18-,22?,23-,37?/m1/s1.

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

1-phenylethyl 2-[[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate has a molecular weight of 565.55 g/mol, XLogP of 1.57, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenylethyl 2-[[(2R,3R,4R)-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-thiazaphospholidine-4-carboxylate is sourced from PubChem (CID 136645335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).