(3aR,4R,6R,6aR)-4-[2-amino-6-(3-methylsulfanylpropoxy)purin-7-yl]-6-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one

C25H29ClN5O9PS — CID 71656833

About (3aR,4R,6R,6aR)-4-[2-amino-6-(3-methylsulfanylpropoxy)purin-7-yl]-6-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one

(3aR,4R,6R,6aR)-4-[2-amino-6-(3-methylsulfanylpropoxy)purin-7-yl]-6-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one (PubChem CID 71656833) has the molecular formula C25H29ClN5O9PS and a molecular weight of 642.03 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-4-[2-amino-6-(3-methylsulfanylpropoxy)purin-7-yl]-6-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one.

Molecular Properties

• Compound Name: (3aR,4R,6R,6aR)-4-[2-amino-6-(3-methylsulfanylpropoxy)purin-7-yl]-6-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one
• PubChem CID: 71656833
• Molecular Formula: C25H29ClN5O9PS
• Molecular Weight: 642.03 g/mol
• Exact Mass: 641.11
• IUPAC Name: (3aR,4R,6R,6aR)-4-[2-amino-6-(3-methylsulfanylpropoxy)purin-7-yl]-6-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one
• SMILES: CSCCCOc1nc(N)nc2ncn([C@@H]3O[C@H](CO[P@@]4(=O)OCC[C@@H](c5cccc(Cl)c5)O4)[C@H]4OC(=O)O[C@]43C)c12
• InChI: InChI=1S/C25H29ClN5O9PS/c1-25-19(38-24(32)39-25)17(12-36-41(33)35-9-7-16(40-41)14-5-3-6-15(26)11-14)37-22(25)31-13-28-20-18(31)21(30-23(27)29-20)34-8-4-10-42-2/h3,5-6,11,13,16-17,19,22H,4,7-10,12H2,1-2H3,(H2,27,29,30)/t16-,17+,19+,22+,25+,41+/m0/s1
• InChIKey: YXMKWMHYFLARSF-XAZSPLICSA-N
• XLogP: 4.69
• TPSA: 168.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.03
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aR)-4-[2-amino-6-(3-methylsulfanylpropoxy)purin-7-yl]-6-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one?

The IUPAC name of (3aR,4R,6R,6aR)-4-[2-amino-6-(3-methylsulfanylpropoxy)purin-7-yl]-6-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one (CID 71656833) is (3aR,4R,6R,6aR)-4-[2-amino-6-(3-methylsulfanylpropoxy)purin-7-yl]-6-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one.

What is the SMILES notation for (3aR,4R,6R,6aR)-4-[2-amino-6-(3-methylsulfanylpropoxy)purin-7-yl]-6-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one?

The canonical SMILES for (3aR,4R,6R,6aR)-4-[2-amino-6-(3-methylsulfanylpropoxy)purin-7-yl]-6-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one is CSCCCOc1nc(N)nc2ncn([C@@H]3O[C@H](CO[P@@]4(=O)OCC[C@@H](c5cccc(Cl)c5)O4)[C@H]4OC(=O)O[C@]43C)c12.

What is the InChIKey of (3aR,4R,6R,6aR)-4-[2-amino-6-(3-methylsulfanylpropoxy)purin-7-yl]-6-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one?

The InChIKey is YXMKWMHYFLARSF-XAZSPLICSA-N. The full InChI is InChI=1S/C25H29ClN5O9PS/c1-25-19(38-24(32)39-25)17(12-36-41(33)35-9-7-16(40-41)14-5-3-6-15(26)11-14)37-22(25)31-13-28-20-18(31)21(30-23(27)29-20)34-8-4-10-42-2/h3,5-6,11,13,16-17,19,22H,4,7-10,12H2,1-2H3,(H2,27,29,30)/t16-,17+,19+,22+,25+,41+/m0/s1.

What are the key properties of (3aR,4R,6R,6aR)-4-[2-amino-6-(3-methylsulfanylpropoxy)purin-7-yl]-6-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one?

(3aR,4R,6R,6aR)-4-[2-amino-6-(3-methylsulfanylpropoxy)purin-7-yl]-6-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one has a molecular weight of 642.03 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6R,6aR)-4-[2-amino-6-(3-methylsulfanylpropoxy)purin-7-yl]-6-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one is sourced from PubChem (CID 71656833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).