S-[2-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate

C44H49N6O9PS — CID 140531840

About S-[2-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate

S-[2-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate (PubChem CID 140531840) has the molecular formula C44H49N6O9PS and a molecular weight of 868.95 g/mol. Its IUPAC name is S-[2-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate
• PubChem CID: 140531840
• Molecular Formula: C44H49N6O9PS
• Molecular Weight: 868.95 g/mol
• Exact Mass: 868.30
• IUPAC Name: S-[2-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate
• SMILES: CC(C)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(C)(O)[C@H]1O
• InChI: InChI=1S/C44H49N6O9PS/c1-42(2,28-56-44(31-18-10-5-11-19-31,32-20-12-6-13-21-32)33-22-14-7-15-23-33)40(53)61-25-24-57-60(55,47-26-30-16-8-4-9-17-30)58-27-34-36(51)43(3,54)39(59-34)50-29-46-35-37(50)48-41(45)49-38(35)52/h4-23,29,34,36,39,51,54H,24-28H2,1-3H3,(H,47,55)(H3,45,48,49,52)/t34-,36+,39-,43?,60?/m1/s1
• InChIKey: VKGATQIBPWYAKK-WCVODVAISA-N
• XLogP: 5.94
• TPSA: 213.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.95
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate?

The IUPAC name of S-[2-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate (CID 140531840) is S-[2-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate.

What is the SMILES notation for S-[2-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate?

The canonical SMILES for S-[2-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate is CC(C)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(C)(O)[C@H]1O.

What is the InChIKey of S-[2-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate?

The InChIKey is VKGATQIBPWYAKK-WCVODVAISA-N. The full InChI is InChI=1S/C44H49N6O9PS/c1-42(2,28-56-44(31-18-10-5-11-19-31,32-20-12-6-13-21-32)33-22-14-7-15-23-33)40(53)61-25-24-57-60(55,47-26-30-16-8-4-9-17-30)58-27-34-36(51)43(3,54)39(59-34)50-29-46-35-37(50)48-41(45)49-38(35)52/h4-23,29,34,36,39,51,54H,24-28H2,1-3H3,(H,47,55)(H3,45,48,49,52)/t34-,36+,39-,43?,60?/m1/s1.

What are the key properties of S-[2-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate?

S-[2-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate has a molecular weight of 868.95 g/mol, XLogP of 5.94, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate is sourced from PubChem (CID 140531840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).