2-(2-aminophenyl)sulfanyl-9-(2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine

C17H19N6O6PS — CID 10412220

About 2-(2-aminophenyl)sulfanyl-9-(2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine

2-(2-aminophenyl)sulfanyl-9-(2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine (PubChem CID 10412220) has the molecular formula C17H19N6O6PS and a molecular weight of 466.42 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanyl-9-(2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine.

Molecular Properties

• Compound Name: 2-(2-aminophenyl)sulfanyl-9-(2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine
• PubChem CID: 10412220
• Molecular Formula: C17H19N6O6PS
• Molecular Weight: 466.42 g/mol
• Exact Mass: 466.08
• IUPAC Name: 2-(2-aminophenyl)sulfanyl-9-(2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine
• SMILES: COC1C2OP(=O)(O)OCC2OC1n1cnc2c(N)nc(Sc3ccccc3N)nc21
• InChI: InChI=1S/C17H19N6O6PS/c1-26-13-12-9(6-27-30(24,25)29-12)28-16(13)23-7-20-11-14(19)21-17(22-15(11)23)31-10-5-3-2-4-8(10)18/h2-5,7,9,12-13,16H,6,18H2,1H3,(H,24,25)(H2,19,21,22)
• InChIKey: BNBAUGGYRFJNHL-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 169.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.42
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)sulfanyl-9-(2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine?

The IUPAC name of 2-(2-aminophenyl)sulfanyl-9-(2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine (CID 10412220) is 2-(2-aminophenyl)sulfanyl-9-(2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine.

What is the SMILES notation for 2-(2-aminophenyl)sulfanyl-9-(2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine?

The canonical SMILES for 2-(2-aminophenyl)sulfanyl-9-(2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine is COC1C2OP(=O)(O)OCC2OC1n1cnc2c(N)nc(Sc3ccccc3N)nc21.

What is the InChIKey of 2-(2-aminophenyl)sulfanyl-9-(2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine?

The InChIKey is BNBAUGGYRFJNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N6O6PS/c1-26-13-12-9(6-27-30(24,25)29-12)28-16(13)23-7-20-11-14(19)21-17(22-15(11)23)31-10-5-3-2-4-8(10)18/h2-5,7,9,12-13,16H,6,18H2,1H3,(H,24,25)(H2,19,21,22).

What are the key properties of 2-(2-aminophenyl)sulfanyl-9-(2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine?

2-(2-aminophenyl)sulfanyl-9-(2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine has a molecular weight of 466.42 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminophenyl)sulfanyl-9-(2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine is sourced from PubChem (CID 10412220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).