1-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione

C12H14ClF2N2O6PS — CID 118125971

About 1-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione

1-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 118125971) has the molecular formula C12H14ClF2N2O6PS and a molecular weight of 418.74 g/mol. Its IUPAC name is 1-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
• PubChem CID: 118125971
• Molecular Formula: C12H14ClF2N2O6PS
• Molecular Weight: 418.74 g/mol
• Exact Mass: 418.00
• IUPAC Name: 1-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
• SMILES: CC(C)OP1(=S)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@@](F)(Cl)[C@@H]2O1
• InChI: InChI=1S/C12H14ClF2N2O6PS/c1-5(2)22-24(25)20-4-7-8(23-24)12(13,15)10(21-7)17-3-6(14)9(18)16-11(17)19/h3,5,7-8,10H,4H2,1-2H3,(H,16,18,19)/t7-,8-,10-,12-,24?/m1/s1
• InChIKey: PAKRYCFXZXHTDY-CRFKIBNWSA-N
• XLogP: 1.54
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.74
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione?

The IUPAC name of 1-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione (CID 118125971) is 1-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione.

What is the SMILES notation for 1-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione?

The canonical SMILES for 1-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione is CC(C)OP1(=S)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@@](F)(Cl)[C@@H]2O1.

What is the InChIKey of 1-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione?

The InChIKey is PAKRYCFXZXHTDY-CRFKIBNWSA-N. The full InChI is InChI=1S/C12H14ClF2N2O6PS/c1-5(2)22-24(25)20-4-7-8(23-24)12(13,15)10(21-7)17-3-6(14)9(18)16-11(17)19/h3,5,7-8,10H,4H2,1-2H3,(H,16,18,19)/t7-,8-,10-,12-,24?/m1/s1.

What are the key properties of 1-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione?

1-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 418.74 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 118125971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).