S-[2-[[(6R,7S,7aS)-6-[6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethyl-3-propoxypropanethioate

C23H37N6O9PS2 — CID 143421087

About S-[2-[[(6R,7S,7aS)-6-[6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethyl-3-propoxypropanethioate

S-[2-[[(6R,7S,7aS)-6-[6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethyl-3-propoxypropanethioate (PubChem CID 143421087) has the molecular formula C23H37N6O9PS2 and a molecular weight of 636.69 g/mol. Its IUPAC name is S-[2-[[(6R,7S,7aS)-6-[6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethyl-3-propoxypropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(6R,7S,7aS)-6-[6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethyl-3-propoxypropanethioate
• PubChem CID: 143421087
• Molecular Formula: C23H37N6O9PS2
• Molecular Weight: 636.69 g/mol
• Exact Mass: 636.18
• IUPAC Name: S-[2-[[(6R,7S,7aS)-6-[6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethyl-3-propoxypropanethioate
• SMILES: CCCOCC(C)(C)C(=O)SCCOP1(=O)OCC2O[C@@H](n3cnc4c(N(C)NS(C)(=O)=O)ncnc43)[C@@H](C)[C@@H]2O1
• InChI: InChI=1S/C23H37N6O9PS2/c1-7-8-34-12-23(3,4)22(30)40-10-9-35-39(31)36-11-16-18(38-39)15(2)21(37-16)29-14-26-17-19(24-13-25-20(17)29)28(5)27-41(6,32)33/h13-16,18,21,27H,7-12H2,1-6H3/t15-,16?,18-,21+,39?/m0/s1
• InChIKey: ZIKNHFWXPILKLH-QMGNSCQASA-N
• XLogP: 2.51
• TPSA: 173.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.69
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(6R,7S,7aS)-6-[6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethyl-3-propoxypropanethioate?

The IUPAC name of S-[2-[[(6R,7S,7aS)-6-[6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethyl-3-propoxypropanethioate (CID 143421087) is S-[2-[[(6R,7S,7aS)-6-[6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethyl-3-propoxypropanethioate.

What is the SMILES notation for S-[2-[[(6R,7S,7aS)-6-[6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethyl-3-propoxypropanethioate?

The canonical SMILES for S-[2-[[(6R,7S,7aS)-6-[6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethyl-3-propoxypropanethioate is CCCOCC(C)(C)C(=O)SCCOP1(=O)OCC2O[C@@H](n3cnc4c(N(C)NS(C)(=O)=O)ncnc43)[C@@H](C)[C@@H]2O1.

What is the InChIKey of S-[2-[[(6R,7S,7aS)-6-[6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethyl-3-propoxypropanethioate?

The InChIKey is ZIKNHFWXPILKLH-QMGNSCQASA-N. The full InChI is InChI=1S/C23H37N6O9PS2/c1-7-8-34-12-23(3,4)22(30)40-10-9-35-39(31)36-11-16-18(38-39)15(2)21(37-16)29-14-26-17-19(24-13-25-20(17)29)28(5)27-41(6,32)33/h13-16,18,21,27H,7-12H2,1-6H3/t15-,16?,18-,21+,39?/m0/s1.

What are the key properties of S-[2-[[(6R,7S,7aS)-6-[6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethyl-3-propoxypropanethioate?

S-[2-[[(6R,7S,7aS)-6-[6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethyl-3-propoxypropanethioate has a molecular weight of 636.69 g/mol, XLogP of 2.51, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(6R,7S,7aS)-6-[6-[methanesulfonamido(methyl)amino]purin-9-yl]-7-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 2,2-dimethyl-3-propoxypropanethioate is sourced from PubChem (CID 143421087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).