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

C23H26N4O7S — CID 118628742

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

[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(1S)-1-hydroxy-1-phenylethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 118628742) has the molecular formula C23H26N4O7S and a molecular weight of 502.55 g/mol. Its IUPAC name is [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(1S)-1-hydroxy-1-phenylethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(1S)-1-hydroxy-1-phenylethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 118628742
• Molecular Formula: C23H26N4O7S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.15
• IUPAC Name: [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(1S)-1-hydroxy-1-phenylethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: C[C@](O)(c1ccccc1)c1coc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
• InChI: InChI=1S/C23H26N4O7S/c1-23(30,15-5-3-2-4-6-15)16-8-20(33-12-16)21(29)18-10-25-13-26-22(18)27-17-7-14(19(28)9-17)11-34-35(24,31)32/h2-6,8,10,12-14,17,19,28,30H,7,9,11H2,1H3,(H2,24,31,32)(H,25,26,27)/t14-,17-,19+,23+/m1/s1
• InChIKey: PYNAADLPSUPCCX-CNQXDYACSA-N
• XLogP: 1.33
• TPSA: 177.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(1S)-1-hydroxy-1-phenylethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 118628742) is [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(1S)-1-hydroxy-1-phenylethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

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

The canonical SMILES for [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(1S)-1-hydroxy-1-phenylethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is C[C@](O)(c1ccccc1)c1coc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1.

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

The InChIKey is PYNAADLPSUPCCX-CNQXDYACSA-N. The full InChI is InChI=1S/C23H26N4O7S/c1-23(30,15-5-3-2-4-6-15)16-8-20(33-12-16)21(29)18-10-25-13-26-22(18)27-17-7-14(19(28)9-17)11-34-35(24,31)32/h2-6,8,10,12-14,17,19,28,30H,7,9,11H2,1H3,(H2,24,31,32)(H,25,26,27)/t14-,17-,19+,23+/m1/s1.

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

[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(1S)-1-hydroxy-1-phenylethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 502.55 g/mol, XLogP of 1.33, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(1S)-1-hydroxy-1-phenylethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 118628742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).