9-[(3aR,4R,6R,6aR)-6-[[(2S,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine

C23H27ClN5O7P — CID 16757472

About 9-[(3aR,4R,6R,6aR)-6-[[(2S,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-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-[[(2S,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-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 16757472) has the molecular formula C23H27ClN5O7P and a molecular weight of 551.92 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-6-[[(2S,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-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-[[(2S,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-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: 16757472
• Molecular Formula: C23H27ClN5O7P
• Molecular Weight: 551.92 g/mol
• Exact Mass: 551.13
• IUPAC Name: 9-[(3aR,4R,6R,6aR)-6-[[(2S,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-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](CO[P@]3(=O)OCC[C@H](c4cccc(Cl)c4)O3)O[C@@H](n3cnc4c(N)ncnc43)[C@]2(C)O1
• InChI: InChI=1S/C23H27ClN5O7P/c1-22(2)34-18-16(10-32-37(30)31-8-7-15(35-37)13-5-4-6-14(24)9-13)33-21(23(18,3)36-22)29-12-28-17-19(25)26-11-27-20(17)29/h4-6,9,11-12,15-16,18,21H,7-8,10H2,1-3H3,(H2,25,26,27)/t15-,16-,18-,21-,23-,37+/m1/s1
• InChIKey: CYRAHNAVKFGVET-MMCHOCKZSA-N
• XLogP: 4.17
• TPSA: 142.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.92
LogP ≤ 5	4.17
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-[[(2S,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-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-[[(2S,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-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 16757472) is 9-[(3aR,4R,6R,6aR)-6-[[(2S,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-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-[[(2S,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-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-[[(2S,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-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](CO[P@]3(=O)OCC[C@H](c4cccc(Cl)c4)O3)O[C@@H](n3cnc4c(N)ncnc43)[C@]2(C)O1.

What is the InChIKey of 9-[(3aR,4R,6R,6aR)-6-[[(2S,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-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 CYRAHNAVKFGVET-MMCHOCKZSA-N. The full InChI is InChI=1S/C23H27ClN5O7P/c1-22(2)34-18-16(10-32-37(30)31-8-7-15(35-37)13-5-4-6-14(24)9-13)33-21(23(18,3)36-22)29-12-28-17-19(25)26-11-27-20(17)29/h4-6,9,11-12,15-16,18,21H,7-8,10H2,1-3H3,(H2,25,26,27)/t15-,16-,18-,21-,23-,37+/m1/s1.

What are the key properties of 9-[(3aR,4R,6R,6aR)-6-[[(2S,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-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-[[(2S,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-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 551.92 g/mol, XLogP of 4.17, 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-[[(2S,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-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 16757472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).