[(1S,2R,4R)-4-[[5-[4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] 2-(4-phosphonooxyphenyl)acetate

C33H34ClN4O11PS2 — CID 118639124

About [(1S,2R,4R)-4-[[5-[4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] 2-(4-phosphonooxyphenyl)acetate

[(1S,2R,4R)-4-[[5-[4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] 2-(4-phosphonooxyphenyl)acetate (PubChem CID 118639124) has the molecular formula C33H34ClN4O11PS2 and a molecular weight of 793.21 g/mol. Its IUPAC name is [(1S,2R,4R)-4-[[5-[4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] 2-(4-phosphonooxyphenyl)acetate.

Molecular Properties

• Compound Name: [(1S,2R,4R)-4-[[5-[4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] 2-(4-phosphonooxyphenyl)acetate
• PubChem CID: 118639124
• Molecular Formula: C33H34ClN4O11PS2
• Molecular Weight: 793.21 g/mol
• Exact Mass: 792.11
• IUPAC Name: [(1S,2R,4R)-4-[[5-[4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] 2-(4-phosphonooxyphenyl)acetate
• SMILES: Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](OC(=O)Cc3ccc(OP(=O)(O)O)cc3)C2)cc1C1OCCc2ccc(Cl)cc21
• InChI: InChI=1S/C33H34ClN4O11PS2/c1-18-25(32-26-12-22(34)5-4-20(26)8-9-46-32)14-29(51-18)31(40)27-15-36-17-37-33(27)38-23-11-21(16-47-52(35,44)45)28(13-23)48-30(39)10-19-2-6-24(7-3-19)49-50(41,42)43/h2-7,12,14-15,17,21,23,28,32H,8-11,13,16H2,1H3,(H2,35,44,45)(H,36,37,38)(H2,41,42,43)/t21-,23-,28+,32?/m1/s1
• InChIKey: INSMFTXOHYQJPQ-XXOSYICUSA-N
• XLogP: 4.43
• TPSA: 226.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.21
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
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 [(1S,2R,4R)-4-[[5-[4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] 2-(4-phosphonooxyphenyl)acetate?

The IUPAC name of [(1S,2R,4R)-4-[[5-[4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] 2-(4-phosphonooxyphenyl)acetate (CID 118639124) is [(1S,2R,4R)-4-[[5-[4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] 2-(4-phosphonooxyphenyl)acetate.

What is the SMILES notation for [(1S,2R,4R)-4-[[5-[4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] 2-(4-phosphonooxyphenyl)acetate?

The canonical SMILES for [(1S,2R,4R)-4-[[5-[4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] 2-(4-phosphonooxyphenyl)acetate is Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](OC(=O)Cc3ccc(OP(=O)(O)O)cc3)C2)cc1C1OCCc2ccc(Cl)cc21.

What is the InChIKey of [(1S,2R,4R)-4-[[5-[4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] 2-(4-phosphonooxyphenyl)acetate?

The InChIKey is INSMFTXOHYQJPQ-XXOSYICUSA-N. The full InChI is InChI=1S/C33H34ClN4O11PS2/c1-18-25(32-26-12-22(34)5-4-20(26)8-9-46-32)14-29(51-18)31(40)27-15-36-17-37-33(27)38-23-11-21(16-47-52(35,44)45)28(13-23)48-30(39)10-19-2-6-24(7-3-19)49-50(41,42)43/h2-7,12,14-15,17,21,23,28,32H,8-11,13,16H2,1H3,(H2,35,44,45)(H,36,37,38)(H2,41,42,43)/t21-,23-,28+,32?/m1/s1.

What are the key properties of [(1S,2R,4R)-4-[[5-[4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] 2-(4-phosphonooxyphenyl)acetate?

[(1S,2R,4R)-4-[[5-[4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] 2-(4-phosphonooxyphenyl)acetate has a molecular weight of 793.21 g/mol, XLogP of 4.43, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R)-4-[[5-[4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] 2-(4-phosphonooxyphenyl)acetate is sourced from PubChem (CID 118639124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).