2-(1,3-benzothiazol-2-ylsulfanyl)-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

C18H17N6O6PS2 — CID 10051985

About 2-(1,3-benzothiazol-2-ylsulfanyl)-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-(1,3-benzothiazol-2-ylsulfanyl)-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 10051985) has the molecular formula C18H17N6O6PS2 and a molecular weight of 508.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-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-(1,3-benzothiazol-2-ylsulfanyl)-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: 10051985
• Molecular Formula: C18H17N6O6PS2
• Molecular Weight: 508.48 g/mol
• Exact Mass: 508.04
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-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(Sc3nc4ccccc4s3)nc21
• InChI: InChI=1S/C18H17N6O6PS2/c1-27-13-12-9(6-28-31(25,26)30-12)29-16(13)24-7-20-11-14(19)22-17(23-15(11)24)33-18-21-8-4-2-3-5-10(8)32-18/h2-5,7,9,12-13,16H,6H2,1H3,(H,25,26)(H2,19,22,23)
• InChIKey: ZWXXRAQHXUGCRH-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 156.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.48
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-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-(1,3-benzothiazol-2-ylsulfanyl)-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 10051985) is 2-(1,3-benzothiazol-2-ylsulfanyl)-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-(1,3-benzothiazol-2-ylsulfanyl)-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-(1,3-benzothiazol-2-ylsulfanyl)-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(Sc3nc4ccccc4s3)nc21.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-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 ZWXXRAQHXUGCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N6O6PS2/c1-27-13-12-9(6-28-31(25,26)30-12)29-16(13)24-7-20-11-14(19)22-17(23-15(11)24)33-18-21-8-4-2-3-5-10(8)32-18/h2-5,7,9,12-13,16H,6H2,1H3,(H,25,26)(H2,19,22,23).

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-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-(1,3-benzothiazol-2-ylsulfanyl)-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 508.48 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-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 10051985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).