9-[(3aR,4R,6R,6aR)-6-[[4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine

C23H26ClFN5O7P — CID 16756967

About 9-[(3aR,4R,6R,6aR)-6-[[4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine

9-[(3aR,4R,6R,6aR)-6-[[4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine (PubChem CID 16756967) has the molecular formula C23H26ClFN5O7P and a molecular weight of 569.91 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-6-[[4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(3aR,4R,6R,6aR)-6-[[4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine
• PubChem CID: 16756967
• Molecular Formula: C23H26ClFN5O7P
• Molecular Weight: 569.91 g/mol
• Exact Mass: 569.12
• IUPAC Name: 9-[(3aR,4R,6R,6aR)-6-[[4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine
• SMILES: CC1(C)O[C@@H]2[C@@H](COP3(=O)OCCC(c4ccc(Cl)c(F)c4)O3)O[C@@H](n3cnc4c(N)ncnc43)[C@]2(C)O1
• InChI: InChI=1S/C23H26ClFN5O7P/c1-22(2)35-18-16(9-33-38(31)32-7-6-15(36-38)12-4-5-13(24)14(25)8-12)34-21(23(18,3)37-22)30-11-29-17-19(26)27-10-28-20(17)30/h4-5,8,10-11,15-16,18,21H,6-7,9H2,1-3H3,(H2,26,27,28)/t15?,16-,18-,21-,23-,38?/m1/s1
• InChIKey: VEKKQTCCXCFDRZ-XXOLTBLZSA-N
• XLogP: 4.31
• TPSA: 142.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.91
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-6-[[4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine?

The IUPAC name of 9-[(3aR,4R,6R,6aR)-6-[[4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine (CID 16756967) is 9-[(3aR,4R,6R,6aR)-6-[[4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine.

What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-6-[[4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine?

The canonical SMILES for 9-[(3aR,4R,6R,6aR)-6-[[4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine is CC1(C)O[C@@H]2[C@@H](COP3(=O)OCCC(c4ccc(Cl)c(F)c4)O3)O[C@@H](n3cnc4c(N)ncnc43)[C@]2(C)O1.

What is the InChIKey of 9-[(3aR,4R,6R,6aR)-6-[[4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine?

The InChIKey is VEKKQTCCXCFDRZ-XXOLTBLZSA-N. The full InChI is InChI=1S/C23H26ClFN5O7P/c1-22(2)35-18-16(9-33-38(31)32-7-6-15(36-38)12-4-5-13(24)14(25)8-12)34-21(23(18,3)37-22)30-11-29-17-19(26)27-10-28-20(17)30/h4-5,8,10-11,15-16,18,21H,6-7,9H2,1-3H3,(H2,26,27,28)/t15?,16-,18-,21-,23-,38?/m1/s1.

What are the key properties of 9-[(3aR,4R,6R,6aR)-6-[[4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine?

9-[(3aR,4R,6R,6aR)-6-[[4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine has a molecular weight of 569.91 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3aR,4R,6R,6aR)-6-[[4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine is sourced from PubChem (CID 16756967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).