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

C28H44N4O7SSi — CID 154404442

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

[(1R,2S,4R)-4-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate (PubChem CID 154404442) has the molecular formula C28H44N4O7SSi and a molecular weight of 608.83 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate
• PubChem CID: 154404442
• Molecular Formula: C28H44N4O7SSi
• Molecular Weight: 608.83 g/mol
• Exact Mass: 608.27
• IUPAC Name: [(1R,2S,4R)-4-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate
• SMILES: C=C(C)[C@@H](O)c1coc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C2)c1
• InChI: InChI=1S/C28H44N4O7SSi/c1-16(2)26(33)21-10-25(37-13-21)27(34)23-12-30-15-31-28(23)32-22-9-20(14-38-40(29,35)36)24(11-22)39-41(17(3)4,18(5)6)19(7)8/h10,12-13,15,17-20,22,24,26,33H,1,9,11,14H2,2-8H3,(H2,29,35,36)(H,30,31,32)/t20-,22-,24+,26-/m1/s1
• InChIKey: OPINGZHFAAVKGV-XOROXPFSSA-N
• XLogP: 4.88
• TPSA: 166.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.83
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate (CID 154404442) is [(1R,2S,4R)-4-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate.

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

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

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

The InChIKey is OPINGZHFAAVKGV-XOROXPFSSA-N. The full InChI is InChI=1S/C28H44N4O7SSi/c1-16(2)26(33)21-10-25(37-13-21)27(34)23-12-30-15-31-28(23)32-22-9-20(14-38-40(29,35)36)24(11-22)39-41(17(3)4,18(5)6)19(7)8/h10,12-13,15,17-20,22,24,26,33H,1,9,11,14H2,2-8H3,(H2,29,35,36)(H,30,31,32)/t20-,22-,24+,26-/m1/s1.

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

[(1R,2S,4R)-4-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate has a molecular weight of 608.83 g/mol, XLogP of 4.88, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-4-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 154404442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).