[(1R,3S)-3-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C19H24N4O6S — CID 163734178

About [(1R,3S)-3-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 163734178) has the molecular formula C19H24N4O6S and a molecular weight of 436.49 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 163734178
• Molecular Formula: C19H24N4O6S
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.14
• IUPAC Name: [(1R,3S)-3-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: C=C(C)[C@@H](O)c1coc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)c1
• InChI: InChI=1S/C19H24N4O6S/c1-11(2)17(24)13-6-16(28-9-13)18(25)15-7-21-10-22-19(15)23-14-4-3-12(5-14)8-29-30(20,26)27/h6-7,9-10,12,14,17,24H,1,3-5,8H2,2H3,(H2,20,26,27)(H,21,22,23)/t12-,14+,17-/m1/s1
• InChIKey: LCEJPCJQHSKLTM-HACGYAERSA-N
• XLogP: 1.71
• TPSA: 157.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R,3S)-3-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 163734178) is [(1R,3S)-3-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

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

The canonical SMILES for [(1R,3S)-3-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is C=C(C)[C@@H](O)c1coc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)c1.

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

The InChIKey is LCEJPCJQHSKLTM-HACGYAERSA-N. The full InChI is InChI=1S/C19H24N4O6S/c1-11(2)17(24)13-6-16(28-9-13)18(25)15-7-21-10-22-19(15)23-14-4-3-12(5-14)8-29-30(20,26)27/h6-7,9-10,12,14,17,24H,1,3-5,8H2,2H3,(H2,20,26,27)(H,21,22,23)/t12-,14+,17-/m1/s1.

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

[(1R,3S)-3-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 436.49 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 163734178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).