[(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[1-[[3-(2-hydroxypropan-2-yl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C24H32N6O6S — CID 130179333

About [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[1-[[3-(2-hydroxypropan-2-yl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[1-[[3-(2-hydroxypropan-2-yl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 130179333) has the molecular formula C24H32N6O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[1-[[3-(2-hydroxypropan-2-yl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[1-[[3-(2-hydroxypropan-2-yl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 130179333
• Molecular Formula: C24H32N6O6S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.21
• IUPAC Name: [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[1-[[3-(2-hydroxypropan-2-yl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: CC(C)(O)c1cccc(Cn2ccc(C(O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)n2)c1
• InChI: InChI=1S/C24H32N6O6S/c1-24(2,33)17-5-3-4-15(8-17)12-30-7-6-20(29-30)22(32)19-11-26-14-27-23(19)28-18-9-16(21(31)10-18)13-36-37(25,34)35/h3-8,11,14,16,18,21-22,31-33H,9-10,12-13H2,1-2H3,(H2,25,34,35)(H,26,27,28)/t16-,18-,21+,22?/m1/s1
• InChIKey: SCUXRXWNSVHUIE-XSWVSRQKSA-N
• XLogP: 0.80
• TPSA: 185.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[1-[[3-(2-hydroxypropan-2-yl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[1-[[3-(2-hydroxypropan-2-yl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 130179333) is [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[1-[[3-(2-hydroxypropan-2-yl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[1-[[3-(2-hydroxypropan-2-yl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[1-[[3-(2-hydroxypropan-2-yl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is CC(C)(O)c1cccc(Cn2ccc(C(O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)n2)c1.

What is the InChIKey of [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[1-[[3-(2-hydroxypropan-2-yl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The InChIKey is SCUXRXWNSVHUIE-XSWVSRQKSA-N. The full InChI is InChI=1S/C24H32N6O6S/c1-24(2,33)17-5-3-4-15(8-17)12-30-7-6-20(29-30)22(32)19-11-26-14-27-23(19)28-18-9-16(21(31)10-18)13-36-37(25,34)35/h3-8,11,14,16,18,21-22,31-33H,9-10,12-13H2,1-2H3,(H2,25,34,35)(H,26,27,28)/t16-,18-,21+,22?/m1/s1.

What are the key properties of [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[1-[[3-(2-hydroxypropan-2-yl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

[(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[1-[[3-(2-hydroxypropan-2-yl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 532.62 g/mol, XLogP of 0.80, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[1-[[3-(2-hydroxypropan-2-yl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 130179333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).