S-[2-[[(2R,3R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2-methoxypentoxy]-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C25H37N6O9PS — CID 136598035

About S-[2-[[(2R,3R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2-methoxypentoxy]-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[[(2R,3R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2-methoxypentoxy]-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 136598035) has the molecular formula C25H37N6O9PS and a molecular weight of 628.65 g/mol. Its IUPAC name is S-[2-[[(2R,3R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2-methoxypentoxy]-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,3R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2-methoxypentoxy]-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 136598035
• Molecular Formula: C25H37N6O9PS
• Molecular Weight: 628.65 g/mol
• Exact Mass: 628.21
• IUPAC Name: S-[2-[[(2R,3R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2-methoxypentoxy]-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• SMILES: CO[C@H](COP(=O)(NCc1ccccc1)OCCSC(=O)C(C)(C)CO)[C@@H](O)[C@@](C)(O)n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C25H37N6O9PS/c1-24(2,14-32)22(35)42-11-10-39-41(37,28-12-16-8-6-5-7-9-16)40-13-17(38-4)19(33)25(3,36)31-15-27-18-20(31)29-23(26)30-21(18)34/h5-9,15,17,19,32-33,36H,10-14H2,1-4H3,(H,28,37)(H3,26,29,30,34)/t17-,19-,25-,41?/m1/s1
• InChIKey: SHUVVWVMDXLAKG-QGRUTMCBSA-N
• XLogP: 0.95
• TPSA: 224.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.65
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-4-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2-methoxypentoxy]-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2R,3R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2-methoxypentoxy]-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 136598035) is S-[2-[[(2R,3R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2-methoxypentoxy]-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(2R,3R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2-methoxypentoxy]-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(2R,3R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2-methoxypentoxy]-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CO[C@H](COP(=O)(NCc1ccccc1)OCCSC(=O)C(C)(C)CO)[C@@H](O)[C@@](C)(O)n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of S-[2-[[(2R,3R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2-methoxypentoxy]-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The InChIKey is SHUVVWVMDXLAKG-QGRUTMCBSA-N. The full InChI is InChI=1S/C25H37N6O9PS/c1-24(2,14-32)22(35)42-11-10-39-41(37,28-12-16-8-6-5-7-9-16)40-13-17(38-4)19(33)25(3,36)31-15-27-18-20(31)29-23(26)30-21(18)34/h5-9,15,17,19,32-33,36H,10-14H2,1-4H3,(H,28,37)(H3,26,29,30,34)/t17-,19-,25-,41?/m1/s1.

What are the key properties of S-[2-[[(2R,3R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2-methoxypentoxy]-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

S-[2-[[(2R,3R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2-methoxypentoxy]-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 628.65 g/mol, XLogP of 0.95, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,3R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2-methoxypentoxy]-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 136598035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).