[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate

C22H28N6O7S — CID 150016758

About [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate

[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate (PubChem CID 150016758) has the molecular formula C22H28N6O7S and a molecular weight of 520.57 g/mol. Its IUPAC name is [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
• PubChem CID: 150016758
• Molecular Formula: C22H28N6O7S
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.17
• IUPAC Name: [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
• SMILES: CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(CC#CC3(O)CCOCC3)n2)C[C@@H]1O
• InChI: InChI=1S/C22H28N6O7S/c1-23-36(32,33)35-19-12-15(11-18(19)29)26-21-16(13-24-14-25-21)20(30)17-3-8-28(27-17)7-2-4-22(31)5-9-34-10-6-22/h3,8,13-15,18-19,23,29,31H,5-7,9-12H2,1H3,(H,24,25,26)/t15-,18+,19-/m1/s1
• InChIKey: DEKUAHBHQRSBLJ-AYOQOUSVSA-N
• XLogP: -0.77
• TPSA: 177.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?

The IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate (CID 150016758) is [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate.

What is the SMILES notation for [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?

The canonical SMILES for [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(CC#CC3(O)CCOCC3)n2)C[C@@H]1O.

What is the InChIKey of [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?

The InChIKey is DEKUAHBHQRSBLJ-AYOQOUSVSA-N. The full InChI is InChI=1S/C22H28N6O7S/c1-23-36(32,33)35-19-12-15(11-18(19)29)26-21-16(13-24-14-25-21)20(30)17-3-8-28(27-17)7-2-4-22(31)5-9-34-10-6-22/h3,8,13-15,18-19,23,29,31H,5-7,9-12H2,1H3,(H,24,25,26)/t15-,18+,19-/m1/s1.

What are the key properties of [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?

[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate has a molecular weight of 520.57 g/mol, XLogP of -0.77, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-2-hydroxy-4-[[5-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate is sourced from PubChem (CID 150016758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).