1-[(2R,3aS,5S,6aR)-3a-[2-isocyanoethoxy(methyl)phosphanyl]oxy-5,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one

C38H56N6O8P2S2 — CID 158802158

About 1-[(2R,3aS,5S,6aR)-3a-[2-isocyanoethoxy(methyl)phosphanyl]oxy-5,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one

1-[(2R,3aS,5S,6aR)-3a-[2-isocyanoethoxy(methyl)phosphanyl]oxy-5,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 158802158) has the molecular formula C38H56N6O8P2S2 and a molecular weight of 850.98 g/mol. Its IUPAC name is 1-[(2R,3aS,5S,6aR)-3a-[2-isocyanoethoxy(methyl)phosphanyl]oxy-5,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[(2R,3aS,5S,6aR)-3a-[2-isocyanoethoxy(methyl)phosphanyl]oxy-5,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 158802158
• Molecular Formula: C38H56N6O8P2S2
• Molecular Weight: 850.98 g/mol
• Exact Mass: 850.31
• IUPAC Name: 1-[(2R,3aS,5S,6aR)-3a-[2-isocyanoethoxy(methyl)phosphanyl]oxy-5,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
• SMILES: [C-]#[N+]CCOP(C)O[C@@]12C[C@H](n3cc(C)c(=O)[nH]c3=S)O[C@@H]1C(C)(C)[C@@H](C)C2.[C-]#[N+]CCOP(C)O[C@@]12C[C@H](n3cc(C)c(=O)[nH]c3=S)O[C@@H]1C(C)(C)[C@@H](C)C2
• InChI: InChI=1S/2C19H28N3O4PS/c2*1-12-11-22(17(28)21-15(12)23)14-10-19(26-27(6)24-8-7-20-5)9-13(2)18(3,4)16(19)25-14/h2*11,13-14,16H,7-10H2,1-4,6H3,(H,21,23,28)/t2*13-,14+,16+,19-,27?/m00/s1
• InChIKey: ITPUOSRVPCSNOK-KHNHBOLHSA-N
• XLogP: 8.40
• TPSA: 139.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.98
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,5S,6aR)-3a-[2-isocyanoethoxy(methyl)phosphanyl]oxy-5,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 1-[(2R,3aS,5S,6aR)-3a-[2-isocyanoethoxy(methyl)phosphanyl]oxy-5,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one (CID 158802158) is 1-[(2R,3aS,5S,6aR)-3a-[2-isocyanoethoxy(methyl)phosphanyl]oxy-5,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 1-[(2R,3aS,5S,6aR)-3a-[2-isocyanoethoxy(methyl)phosphanyl]oxy-5,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 1-[(2R,3aS,5S,6aR)-3a-[2-isocyanoethoxy(methyl)phosphanyl]oxy-5,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one is [C-]#[N+]CCOP(C)O[C@@]12C[C@H](n3cc(C)c(=O)[nH]c3=S)O[C@@H]1C(C)(C)[C@@H](C)C2.[C-]#[N+]CCOP(C)O[C@@]12C[C@H](n3cc(C)c(=O)[nH]c3=S)O[C@@H]1C(C)(C)[C@@H](C)C2.

What is the InChIKey of 1-[(2R,3aS,5S,6aR)-3a-[2-isocyanoethoxy(methyl)phosphanyl]oxy-5,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?

The InChIKey is ITPUOSRVPCSNOK-KHNHBOLHSA-N. The full InChI is InChI=1S/2C19H28N3O4PS/c2*1-12-11-22(17(28)21-15(12)23)14-10-19(26-27(6)24-8-7-20-5)9-13(2)18(3,4)16(19)25-14/h2*11,13-14,16H,7-10H2,1-4,6H3,(H,21,23,28)/t2*13-,14+,16+,19-,27?/m00/s1.

What are the key properties of 1-[(2R,3aS,5S,6aR)-3a-[2-isocyanoethoxy(methyl)phosphanyl]oxy-5,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?

1-[(2R,3aS,5S,6aR)-3a-[2-isocyanoethoxy(methyl)phosphanyl]oxy-5,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 850.98 g/mol, XLogP of 8.40, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3aS,5S,6aR)-3a-[2-isocyanoethoxy(methyl)phosphanyl]oxy-5,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 158802158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).