S-[2-[(benzylamino)-[[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate

C66H67FN5O10PS — CID 140539436

About S-[2-[(benzylamino)-[[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate

S-[2-[(benzylamino)-[[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate (PubChem CID 140539436) has the molecular formula C66H67FN5O10PS and a molecular weight of 1172.33 g/mol. Its IUPAC name is S-[2-[(benzylamino)-[[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate.

Molecular Properties

• Compound Name: S-[2-[(benzylamino)-[[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate
• PubChem CID: 140539436
• Molecular Formula: C66H67FN5O10PS
• Molecular Weight: 1172.33 g/mol
• Exact Mass: 1171.43
• IUPAC Name: S-[2-[(benzylamino)-[[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate
• SMILES: COc1ccc(C(Nc2ncnc3c2c(F)cn3[C@@H]2O[C@H](COP(=O)(NCc3ccccc3)OCCSC(=O)C(C)(C)COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(O)[C@]2(C)O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C66H67FN5O10PS/c1-63(2,44-79-66(50-25-15-8-16-26-50,51-27-17-9-18-28-51)52-29-19-10-20-30-52)62(74)84-40-39-80-83(76,70-41-46-21-11-6-12-22-46)81-43-56-58(73)64(3,75)61(82-56)72-42-55(67)57-59(68-45-69-60(57)72)71-65(47-23-13-7-14-24-47,48-31-35-53(77-4)36-32-48)49-33-37-54(78-5)38-34-49/h6-38,42,45,56,58,61,73,75H,39-41,43-44H2,1-5H3,(H,70,76)(H,68,69,71)/t56-,58?,61-,64+,83?/m1/s1
• InChIKey: YCPKHYUMFPAKRD-PHKHMBGRSA-N
• XLogP: 12.23
• TPSA: 184.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.33
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[(benzylamino)-[[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate?

The IUPAC name of S-[2-[(benzylamino)-[[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate (CID 140539436) is S-[2-[(benzylamino)-[[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate.

What is the SMILES notation for S-[2-[(benzylamino)-[[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate?

The canonical SMILES for S-[2-[(benzylamino)-[[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate is COc1ccc(C(Nc2ncnc3c2c(F)cn3[C@@H]2O[C@H](COP(=O)(NCc3ccccc3)OCCSC(=O)C(C)(C)COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(O)[C@]2(C)O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of S-[2-[(benzylamino)-[[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate?

The InChIKey is YCPKHYUMFPAKRD-PHKHMBGRSA-N. The full InChI is InChI=1S/C66H67FN5O10PS/c1-63(2,44-79-66(50-25-15-8-16-26-50,51-27-17-9-18-28-51)52-29-19-10-20-30-52)62(74)84-40-39-80-83(76,70-41-46-21-11-6-12-22-46)81-43-56-58(73)64(3,75)61(82-56)72-42-55(67)57-59(68-45-69-60(57)72)71-65(47-23-13-7-14-24-47,48-31-35-53(77-4)36-32-48)49-33-37-54(78-5)38-34-49/h6-38,42,45,56,58,61,73,75H,39-41,43-44H2,1-5H3,(H,70,76)(H,68,69,71)/t56-,58?,61-,64+,83?/m1/s1.

What are the key properties of S-[2-[(benzylamino)-[[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate?

S-[2-[(benzylamino)-[[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate has a molecular weight of 1172.33 g/mol, XLogP of 12.23, 25 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[(benzylamino)-[[(2R,4S,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate is sourced from PubChem (CID 140539436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).