(2R,3R,4S,5R)-2-(5-fluoro-4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3,4-diol

C23H21FN3O7PS — CID 46937396

About (2R,3R,4S,5R)-2-(5-fluoro-4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(5-fluoro-4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3,4-diol (PubChem CID 46937396) has the molecular formula C23H21FN3O7PS and a molecular weight of 533.47 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(5-fluoro-4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(5-fluoro-4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3,4-diol
• PubChem CID: 46937396
• Molecular Formula: C23H21FN3O7PS
• Molecular Weight: 533.47 g/mol
• Exact Mass: 533.08
• IUPAC Name: (2R,3R,4S,5R)-2-(5-fluoro-4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3,4-diol
• SMILES: Cc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](n3cc(F)c4c(-c5ccsc5)ncnc43)[C@H](O)[C@@H]1O)OC2
• InChI: InChI=1S/C23H21FN3O7PS/c1-12-3-2-4-13-8-31-35(30,34-21(12)13)32-9-16-19(28)20(29)23(33-16)27-7-15(24)17-18(14-5-6-36-10-14)25-11-26-22(17)27/h2-7,10-11,16,19-20,23,28-29H,8-9H2,1H3/t16-,19-,20-,23-,35?/m1/s1
• InChIKey: GCKUTKZBYKOENA-PQGILRKESA-N
• XLogP: 3.96
• TPSA: 125.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(5-fluoro-4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-(5-fluoro-4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3,4-diol (CID 46937396) is (2R,3R,4S,5R)-2-(5-fluoro-4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-(5-fluoro-4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-(5-fluoro-4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3,4-diol is Cc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](n3cc(F)c4c(-c5ccsc5)ncnc43)[C@H](O)[C@@H]1O)OC2.

What is the InChIKey of (2R,3R,4S,5R)-2-(5-fluoro-4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3,4-diol?

The InChIKey is GCKUTKZBYKOENA-PQGILRKESA-N. The full InChI is InChI=1S/C23H21FN3O7PS/c1-12-3-2-4-13-8-31-35(30,34-21(12)13)32-9-16-19(28)20(29)23(33-16)27-7-15(24)17-18(14-5-6-36-10-14)25-11-26-22(17)27/h2-7,10-11,16,19-20,23,28-29H,8-9H2,1H3/t16-,19-,20-,23-,35?/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-(5-fluoro-4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3,4-diol?

(2R,3R,4S,5R)-2-(5-fluoro-4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3,4-diol has a molecular weight of 533.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(5-fluoro-4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 46937396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).