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

C13H17Cl2N2O6PS — CID 118125903

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

1-[(4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 118125903) has the molecular formula C13H17Cl2N2O6PS and a molecular weight of 431.23 g/mol. Its IUPAC name is 1-[(4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 118125903
• Molecular Formula: C13H17Cl2N2O6PS
• Molecular Weight: 431.23 g/mol
• Exact Mass: 429.99
• IUPAC Name: 1-[(4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@@H]2O[C@@H]3COP(=S)(OC(C)C)O[C@H]3C2(Cl)Cl)c(=O)[nH]c1=O
• InChI: InChI=1S/C13H17Cl2N2O6PS/c1-6(2)22-24(25)20-5-8-9(23-24)13(14,15)11(21-8)17-4-7(3)10(18)16-12(17)19/h4,6,8-9,11H,5H2,1-3H3,(H,16,18,19)/t8-,9-,11-,24?/m1/s1
• InChIKey: WXQOTOMTHAHOEK-QQMQIGODSA-N
• XLogP: 1.98
• 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	431.23
LogP ≤ 5	1.98
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,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione (CID 118125903) is 1-[(4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@@H]3COP(=S)(OC(C)C)O[C@H]3C2(Cl)Cl)c(=O)[nH]c1=O.

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

The InChIKey is WXQOTOMTHAHOEK-QQMQIGODSA-N. The full InChI is InChI=1S/C13H17Cl2N2O6PS/c1-6(2)22-24(25)20-5-8-9(23-24)13(14,15)11(21-8)17-4-7(3)10(18)16-12(17)19/h4,6,8-9,11H,5H2,1-3H3,(H,16,18,19)/t8-,9-,11-,24?/m1/s1.

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

1-[(4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 431.23 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 118125903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).