[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate

C19H23N7O7S — CID 150843816

About [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate

[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate (PubChem CID 150843816) has the molecular formula C19H23N7O7S and a molecular weight of 493.50 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate.

Molecular Properties

• Compound Name: [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
• PubChem CID: 150843816
• Molecular Formula: C19H23N7O7S
• Molecular Weight: 493.50 g/mol
• Exact Mass: 493.14
• IUPAC Name: [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
• SMILES: CNS(=O)(=O)O[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cc(C)on3)n2)[C@H](O)[C@H]1O
• InChI: InChI=1S/C19H23N7O7S/c1-10-5-11(25-32-10)8-26-4-3-13(24-26)16(27)12-7-21-9-22-19(12)23-14-6-15(18(29)17(14)28)33-34(30,31)20-2/h3-5,7,9,14-15,17-18,20,28-29H,6,8H2,1-2H3,(H,21,22,23)/t14-,15-,17+,18+/m1/s1
• InChIKey: KOOJJKUPKSXIFB-LMSBXDPUSA-N
• XLogP: -1.00
• TPSA: 194.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.50
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate (CID 150843816) is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate.

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

The canonical SMILES for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cc(C)on3)n2)[C@H](O)[C@H]1O.

What is the InChIKey of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate?

The InChIKey is KOOJJKUPKSXIFB-LMSBXDPUSA-N. The full InChI is InChI=1S/C19H23N7O7S/c1-10-5-11(25-32-10)8-26-4-3-13(24-26)16(27)12-7-21-9-22-19(12)23-14-6-15(18(29)17(14)28)33-34(30,31)20-2/h3-5,7,9,14-15,17-18,20,28-29H,6,8H2,1-2H3,(H,21,22,23)/t14-,15-,17+,18+/m1/s1.

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

[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate has a molecular weight of 493.50 g/mol, XLogP of -1.00, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate is sourced from PubChem (CID 150843816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).