S-[2-[[(2R,3R,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C26H43N6O9PS — CID 16727864

About S-[2-[[(2R,3R,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[(2R,3R,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 16727864) has the molecular formula C26H43N6O9PS and a molecular weight of 646.70 g/mol. Its IUPAC name is S-[2-[[(2R,3R,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,3R,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• PubChem CID: 16727864
• Molecular Formula: C26H43N6O9PS
• Molecular Weight: 646.70 g/mol
• Exact Mass: 646.25
• IUPAC Name: S-[2-[[(2R,3R,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• SMILES: CN(N)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCC(=O)C(C)(C)C)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C26H43N6O9PS/c1-24(2,3)17(33)9-10-38-42(37,39-11-12-43-23(35)25(4,5)6)40-13-16-19(34)26(7,36)22(41-16)32-15-30-18-20(31(8)27)28-14-29-21(18)32/h14-16,19,22,34,36H,9-13,27H2,1-8H3/t16-,19-,22-,26-,42?/m1/s1
• InChIKey: BNBMOWDXAAENNW-PVPPLJBDSA-N
• XLogP: 2.61
• TPSA: 201.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.70
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[[(2R,3R,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2R,3R,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 16727864) is S-[2-[[(2R,3R,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(2R,3R,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(2R,3R,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is CN(N)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCC(=O)C(C)(C)C)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of S-[2-[[(2R,3R,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The InChIKey is BNBMOWDXAAENNW-PVPPLJBDSA-N. The full InChI is InChI=1S/C26H43N6O9PS/c1-24(2,3)17(33)9-10-38-42(37,39-11-12-43-23(35)25(4,5)6)40-13-16-19(34)26(7,36)22(41-16)32-15-30-18-20(31(8)27)28-14-29-21(18)32/h14-16,19,22,34,36H,9-13,27H2,1-8H3/t16-,19-,22-,26-,42?/m1/s1.

What are the key properties of S-[2-[[(2R,3R,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

S-[2-[[(2R,3R,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 646.70 g/mol, XLogP of 2.61, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,3R,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 16727864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).