(4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

C12H17N6O6P — CID 91666332

About (4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

(4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (PubChem CID 91666332) has the molecular formula C12H17N6O6P and a molecular weight of 372.28 g/mol. Its IUPAC name is (4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

Molecular Properties

• Compound Name: (4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
• PubChem CID: 91666332
• Molecular Formula: C12H17N6O6P
• Molecular Weight: 372.28 g/mol
• Exact Mass: 372.09
• IUPAC Name: (4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
• SMILES: CN(C)c1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2n1
• InChI: InChI=1S/C12H17N6O6P/c1-17(2)12-15-9(13)6-10(16-12)18(4-14-6)11-7(19)8-5(23-11)3-22-25(20,21)24-8/h4-5,7-8,11,19H,3H2,1-2H3,(H,20,21)(H2,13,15,16)/t5-,7-,8-,11-/m1/s1
• InChIKey: ZFUMAUHEFAVXMU-IOSLPCCCSA-N
• XLogP: -0.75
• TPSA: 158.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.28
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The IUPAC name of (4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (CID 91666332) is (4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

What is the SMILES notation for (4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The canonical SMILES for (4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is CN(C)c1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2n1.

What is the InChIKey of (4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The InChIKey is ZFUMAUHEFAVXMU-IOSLPCCCSA-N. The full InChI is InChI=1S/C12H17N6O6P/c1-17(2)12-15-9(13)6-10(16-12)18(4-14-6)11-7(19)8-5(23-11)3-22-25(20,21)24-8/h4-5,7-8,11,19H,3H2,1-2H3,(H,20,21)(H2,13,15,16)/t5-,7-,8-,11-/m1/s1.

What are the key properties of (4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

(4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol has a molecular weight of 372.28 g/mol, XLogP of -0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is sourced from PubChem (CID 91666332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).