(3aR,4R,6R,6aR)-4-[2-amino-6-[[(2R)-oxolan-2-yl]methoxy]-8,9-dihydropurin-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

C26H31ClN5O10P — CID 71657117

About (3aR,4R,6R,6aR)-4-[2-amino-6-[[(2R)-oxolan-2-yl]methoxy]-8,9-dihydropurin-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-[[(2R)-oxolan-2-yl]methoxy]-8,9-dihydropurin-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 71657117) has the molecular formula C26H31ClN5O10P and a molecular weight of 639.99 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-4-[2-amino-6-[[(2R)-oxolan-2-yl]methoxy]-8,9-dihydropurin-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-[[(2R)-oxolan-2-yl]methoxy]-8,9-dihydropurin-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: 71657117
• Molecular Formula: C26H31ClN5O10P
• Molecular Weight: 639.99 g/mol
• Exact Mass: 639.15
• IUPAC Name: (3aR,4R,6R,6aR)-4-[2-amino-6-[[(2R)-oxolan-2-yl]methoxy]-8,9-dihydropurin-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: C[C@@]12OC(=O)O[C@@H]1[C@@H](CO[P@@]1(=O)OCC[C@@H](c3cccc(Cl)c3)O1)O[C@H]2N1CNc2nc(N)nc(OC[C@H]3CCCO3)c21
• InChI: InChI=1S/C26H31ClN5O10P/c1-26-20(40-25(33)41-26)18(12-38-43(34)37-9-7-17(42-43)14-4-2-5-15(27)10-14)39-23(26)32-13-29-21-19(32)22(31-24(28)30-21)36-11-16-6-3-8-35-16/h2,4-5,10,16-18,20,23H,3,6-9,11-13H2,1H3,(H3,28,29,30,31)/t16-,17+,18-,20-,23-,26-,43-/m1/s1
• InChIKey: AGAWRAZAYFZLQI-FZOMVXOLSA-N
• XLogP: 3.78
• TPSA: 175.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.99
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
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-[[(2R)-oxolan-2-yl]methoxy]-8,9-dihydropurin-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-[[(2R)-oxolan-2-yl]methoxy]-8,9-dihydropurin-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 71657117) is (3aR,4R,6R,6aR)-4-[2-amino-6-[[(2R)-oxolan-2-yl]methoxy]-8,9-dihydropurin-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-[[(2R)-oxolan-2-yl]methoxy]-8,9-dihydropurin-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-[[(2R)-oxolan-2-yl]methoxy]-8,9-dihydropurin-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 C[C@@]12OC(=O)O[C@@H]1[C@@H](CO[P@@]1(=O)OCC[C@@H](c3cccc(Cl)c3)O1)O[C@H]2N1CNc2nc(N)nc(OC[C@H]3CCCO3)c21.

What is the InChIKey of (3aR,4R,6R,6aR)-4-[2-amino-6-[[(2R)-oxolan-2-yl]methoxy]-8,9-dihydropurin-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 AGAWRAZAYFZLQI-FZOMVXOLSA-N. The full InChI is InChI=1S/C26H31ClN5O10P/c1-26-20(40-25(33)41-26)18(12-38-43(34)37-9-7-17(42-43)14-4-2-5-15(27)10-14)39-23(26)32-13-29-21-19(32)22(31-24(28)30-21)36-11-16-6-3-8-35-16/h2,4-5,10,16-18,20,23H,3,6-9,11-13H2,1H3,(H3,28,29,30,31)/t16-,17+,18-,20-,23-,26-,43-/m1/s1.

What are the key properties of (3aR,4R,6R,6aR)-4-[2-amino-6-[[(2R)-oxolan-2-yl]methoxy]-8,9-dihydropurin-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-[[(2R)-oxolan-2-yl]methoxy]-8,9-dihydropurin-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 639.99 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 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-[[(2R)-oxolan-2-yl]methoxy]-8,9-dihydropurin-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 71657117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).