S-[2-[(benzylamino)-[[(3R,4R,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate

C46H55N4O10PS — CID 90397484

About S-[2-[(benzylamino)-[[(3R,4R,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate

S-[2-[(benzylamino)-[[(3R,4R,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate (PubChem CID 90397484) has the molecular formula C46H55N4O10PS and a molecular weight of 887.00 g/mol. Its IUPAC name is S-[2-[(benzylamino)-[[(3R,4R,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate.

Molecular Properties

• Compound Name: S-[2-[(benzylamino)-[[(3R,4R,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate
• PubChem CID: 90397484
• Molecular Formula: C46H55N4O10PS
• Molecular Weight: 887.00 g/mol
• Exact Mass: 886.34
• IUPAC Name: S-[2-[(benzylamino)-[[(3R,4R,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate
• SMILES: CCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1O[C@@H](n2ccc(NC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)nc2=O)[C@](C)(O)[C@@H]1O
• InChI: InChI=1S/C46H55N4O10PS/c1-7-44(2,3)42(52)62-29-28-58-61(55,47-30-32-14-10-8-11-15-32)59-31-38-40(51)45(4,54)41(60-38)50-27-26-39(48-43(50)53)49-46(33-16-12-9-13-17-33,34-18-22-36(56-5)23-19-34)35-20-24-37(57-6)25-21-35/h8-27,38,40-41,51,54H,7,28-31H2,1-6H3,(H,47,55)(H,48,49,53)/t38?,40-,41-,45-,61?/m1/s1
• InChIKey: FHTXAXBPVOAOQH-QTFCAZTASA-N
• XLogP: 7.30
• TPSA: 179.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.00
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	4
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-[(benzylamino)-[[(3R,4R,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate?

The IUPAC name of S-[2-[(benzylamino)-[[(3R,4R,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate (CID 90397484) is S-[2-[(benzylamino)-[[(3R,4R,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate.

What is the SMILES notation for S-[2-[(benzylamino)-[[(3R,4R,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate?

The canonical SMILES for S-[2-[(benzylamino)-[[(3R,4R,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate is CCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1O[C@@H](n2ccc(NC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)nc2=O)[C@](C)(O)[C@@H]1O.

What is the InChIKey of S-[2-[(benzylamino)-[[(3R,4R,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate?

The InChIKey is FHTXAXBPVOAOQH-QTFCAZTASA-N. The full InChI is InChI=1S/C46H55N4O10PS/c1-7-44(2,3)42(52)62-29-28-58-61(55,47-30-32-14-10-8-11-15-32)59-31-38-40(51)45(4,54)41(60-38)50-27-26-39(48-43(50)53)49-46(33-16-12-9-13-17-33,34-18-22-36(56-5)23-19-34)35-20-24-37(57-6)25-21-35/h8-27,38,40-41,51,54H,7,28-31H2,1-6H3,(H,47,55)(H,48,49,53)/t38?,40-,41-,45-,61?/m1/s1.

What are the key properties of S-[2-[(benzylamino)-[[(3R,4R,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate?

S-[2-[(benzylamino)-[[(3R,4R,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate has a molecular weight of 887.00 g/mol, XLogP of 7.30, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[(benzylamino)-[[(3R,4R,5R)-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylbutanethioate is sourced from PubChem (CID 90397484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).