(3aR,4R,6R,6aR)-4-[2-amino-6-(3-methoxy-3-methylbutoxy)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

C27H33ClN5O10P — CID 71657021

About (3aR,4R,6R,6aR)-4-[2-amino-6-(3-methoxy-3-methylbutoxy)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-methoxy-3-methylbutoxy)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 71657021) has the molecular formula C27H33ClN5O10P and a molecular weight of 654.01 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-4-[2-amino-6-(3-methoxy-3-methylbutoxy)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-methoxy-3-methylbutoxy)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: 71657021
• Molecular Formula: C27H33ClN5O10P
• Molecular Weight: 654.01 g/mol
• Exact Mass: 653.17
• IUPAC Name: (3aR,4R,6R,6aR)-4-[2-amino-6-(3-methoxy-3-methylbutoxy)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: COC(C)(C)CCOc1nc(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/C27H33ClN5O10P/c1-26(2,36-4)9-11-37-22-19-21(31-24(29)32-22)30-14-33(19)23-27(3)20(41-25(34)42-27)18(40-23)13-39-44(35)38-10-8-17(43-44)15-6-5-7-16(28)12-15/h5-7,12,14,17-18,20,23H,8-11,13H2,1-4H3,(H2,29,31,32)/t17-,18+,20+,23+,27+,44+/m0/s1
• InChIKey: MBKSUKSJKZUZIG-AZSUFHFSSA-N
• XLogP: 4.75
• TPSA: 177.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.01
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aR)-4-[2-amino-6-(3-methoxy-3-methylbutoxy)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-methoxy-3-methylbutoxy)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 71657021) is (3aR,4R,6R,6aR)-4-[2-amino-6-(3-methoxy-3-methylbutoxy)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-methoxy-3-methylbutoxy)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-methoxy-3-methylbutoxy)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 COC(C)(C)CCOc1nc(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-methoxy-3-methylbutoxy)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 MBKSUKSJKZUZIG-AZSUFHFSSA-N. The full InChI is InChI=1S/C27H33ClN5O10P/c1-26(2,36-4)9-11-37-22-19-21(31-24(29)32-22)30-14-33(19)23-27(3)20(41-25(34)42-27)18(40-23)13-39-44(35)38-10-8-17(43-44)15-6-5-7-16(28)12-15/h5-7,12,14,17-18,20,23H,8-11,13H2,1-4H3,(H2,29,31,32)/t17-,18+,20+,23+,27+,44+/m0/s1.

What are the key properties of (3aR,4R,6R,6aR)-4-[2-amino-6-(3-methoxy-3-methylbutoxy)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-methoxy-3-methylbutoxy)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 654.01 g/mol, XLogP of 4.75, 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-methoxy-3-methylbutoxy)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 71657021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).