[(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]-methylsulfamic acid

C23H25ClN4O7S — CID 118628859

About [(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]-methylsulfamic acid

[(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]-methylsulfamic acid (PubChem CID 118628859) has the molecular formula C23H25ClN4O7S and a molecular weight of 536.99 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]-methylsulfamic acid.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]-methylsulfamic acid
• PubChem CID: 118628859
• Molecular Formula: C23H25ClN4O7S
• Molecular Weight: 536.99 g/mol
• Exact Mass: 536.11
• IUPAC Name: [(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]-methylsulfamic acid
• SMILES: CN([C@@H]1C[C@@H](Nc2ncncc2C(=O)c2cc([C@@](C)(O)c3cccc(Cl)c3)co2)C[C@@H]1O)S(=O)(=O)O
• InChI: InChI=1S/C23H25ClN4O7S/c1-23(31,13-4-3-5-15(24)6-13)14-7-20(35-11-14)21(30)17-10-25-12-26-22(17)27-16-8-18(19(29)9-16)28(2)36(32,33)34/h3-7,10-12,16,18-19,29,31H,8-9H2,1-2H3,(H,25,26,27)(H,32,33,34)/t16-,18-,19+,23+/m1/s1
• InChIKey: QSTDMBQRAHLOPE-NZQNYPKQSA-N
• XLogP: 2.25
• TPSA: 166.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.99
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]-methylsulfamic acid?

The IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]-methylsulfamic acid (CID 118628859) is [(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]-methylsulfamic acid.

What is the SMILES notation for [(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]-methylsulfamic acid?

The canonical SMILES for [(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]-methylsulfamic acid is CN([C@@H]1C[C@@H](Nc2ncncc2C(=O)c2cc([C@@](C)(O)c3cccc(Cl)c3)co2)C[C@@H]1O)S(=O)(=O)O.

What is the InChIKey of [(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]-methylsulfamic acid?

The InChIKey is QSTDMBQRAHLOPE-NZQNYPKQSA-N. The full InChI is InChI=1S/C23H25ClN4O7S/c1-23(31,13-4-3-5-15(24)6-13)14-7-20(35-11-14)21(30)17-10-25-12-26-22(17)27-16-8-18(19(29)9-16)28(2)36(32,33)34/h3-7,10-12,16,18-19,29,31H,8-9H2,1-2H3,(H,25,26,27)(H,32,33,34)/t16-,18-,19+,23+/m1/s1.

What are the key properties of [(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]-methylsulfamic acid?

[(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]-methylsulfamic acid has a molecular weight of 536.99 g/mol, XLogP of 2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]-methylsulfamic acid is sourced from PubChem (CID 118628859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).