[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C24H27FN4O6S — CID 118647688

About [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 118647688) has the molecular formula C24H27FN4O6S and a molecular weight of 518.57 g/mol. Its IUPAC name is [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 118647688
• Molecular Formula: C24H27FN4O6S
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.16
• IUPAC Name: [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: Cc1cccc(Cc2cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)oc2C)c1
• InChI: InChI=1S/C24H27FN4O6S/c1-13-4-3-5-15(6-13)7-16-9-20(35-14(16)2)23(31)18-10-27-12-28-24(18)29-19-8-17(22(30)21(19)25)11-34-36(26,32)33/h3-6,9-10,12,17,19,21-22,30H,7-8,11H2,1-2H3,(H2,26,32,33)(H,27,28,29)/t17-,19-,21-,22-/m1/s1
• InChIKey: OAXDUMKDNYRFDT-JHMKDJTOSA-N
• XLogP: 2.23
• TPSA: 157.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 118647688) is [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is Cc1cccc(Cc2cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)oc2C)c1.

What is the InChIKey of [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The InChIKey is OAXDUMKDNYRFDT-JHMKDJTOSA-N. The full InChI is InChI=1S/C24H27FN4O6S/c1-13-4-3-5-15(6-13)7-16-9-20(35-14(16)2)23(31)18-10-27-12-28-24(18)29-19-8-17(22(30)21(19)25)11-34-36(26,32)33/h3-6,9-10,12,17,19,21-22,30H,7-8,11H2,1-2H3,(H2,26,32,33)(H,27,28,29)/t17-,19-,21-,22-/m1/s1.

What are the key properties of [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 518.57 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[5-methyl-4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 118647688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).