[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate

C23H27N5O6S — CID 160755235

About [(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate

[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate (PubChem CID 160755235) has the molecular formula C23H27N5O6S and a molecular weight of 501.57 g/mol. Its IUPAC name is [(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
• PubChem CID: 160755235
• Molecular Formula: C23H27N5O6S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.17
• IUPAC Name: [(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
• SMILES: COc1cccc(Cn2ccc(C(=O)c3cncnc3C[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)n2)c1
• InChI: InChI=1S/C23H27N5O6S/c1-33-18-4-2-3-15(8-18)12-28-6-5-20(27-28)23(30)19-11-25-14-26-21(19)9-16-7-17(22(29)10-16)13-34-35(24,31)32/h2-6,8,11,14,16-17,22,29H,7,9-10,12-13H2,1H3,(H2,24,31,32)/t16-,17+,22-/m0/s1
• InChIKey: RXIMLFHJEOLREB-JKSBSHDWSA-N
• XLogP: 1.11
• TPSA: 159.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate (CID 160755235) is [(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate is COc1cccc(Cn2ccc(C(=O)c3cncnc3C[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)n2)c1.

What is the InChIKey of [(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?

The InChIKey is RXIMLFHJEOLREB-JKSBSHDWSA-N. The full InChI is InChI=1S/C23H27N5O6S/c1-33-18-4-2-3-15(8-18)12-28-6-5-20(27-28)23(30)19-11-25-14-26-21(19)9-16-7-17(22(29)10-16)13-34-35(24,31)32/h2-6,8,11,14,16-17,22,29H,7,9-10,12-13H2,1H3,(H2,24,31,32)/t16-,17+,22-/m0/s1.

What are the key properties of [(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?

[(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate has a molecular weight of 501.57 g/mol, XLogP of 1.11, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S)-2-hydroxy-4-[[5-[1-[(3-methoxyphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 160755235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).