methyl 2-[[2-amino-9-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate

C13H16N5O7PS — CID 170065535

About methyl 2-[[2-amino-9-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate

methyl 2-[[2-amino-9-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate (PubChem CID 170065535) has the molecular formula C13H16N5O7PS and a molecular weight of 417.34 g/mol. Its IUPAC name is methyl 2-[[2-amino-9-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-amino-9-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate
• PubChem CID: 170065535
• Molecular Formula: C13H16N5O7PS
• Molecular Weight: 417.34 g/mol
• Exact Mass: 417.05
• IUPAC Name: methyl 2-[[2-amino-9-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate
• SMILES: COC(=O)CSc1nc2c(=O)[nH]c(N)nc2n1C1OC2COPOC2C1O
• InChI: InChI=1S/C13H16N5O7PS/c1-22-5(19)3-27-13-15-6-9(16-12(14)17-10(6)21)18(13)11-7(20)8-4(24-11)2-23-26-25-8/h4,7-8,11,20,26H,2-3H2,1H3,(H3,14,16,17,21)
• InChIKey: KOFZMRCACARRSE-UHFFFAOYSA-N
• XLogP: -0.85
• TPSA: 163.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.34
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-amino-9-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate?

The IUPAC name of methyl 2-[[2-amino-9-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate (CID 170065535) is methyl 2-[[2-amino-9-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate.

What is the SMILES notation for methyl 2-[[2-amino-9-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate?

The canonical SMILES for methyl 2-[[2-amino-9-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate is COC(=O)CSc1nc2c(=O)[nH]c(N)nc2n1C1OC2COPOC2C1O.

What is the InChIKey of methyl 2-[[2-amino-9-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate?

The InChIKey is KOFZMRCACARRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N5O7PS/c1-22-5(19)3-27-13-15-6-9(16-12(14)17-10(6)21)18(13)11-7(20)8-4(24-11)2-23-26-25-8/h4,7-8,11,20,26H,2-3H2,1H3,(H3,14,16,17,21).

What are the key properties of methyl 2-[[2-amino-9-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate?

methyl 2-[[2-amino-9-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate has a molecular weight of 417.34 g/mol, XLogP of -0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-amino-9-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate is sourced from PubChem (CID 170065535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).