[(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;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;[(4R,5R)-2-[[(benzylamino)-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxymethyl]-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C131H171N14O33P3S3 — CID 159135041

About [(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;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;[(4R,5R)-2-[[(benzylamino)-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxymethyl]-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;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;[(4R,5R)-2-[[(benzylamino)-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxymethyl]-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 159135041) has the molecular formula C131H171N14O33P3S3 and a molecular weight of 2659.00 g/mol. Its IUPAC name is [(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;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;[(4R,5R)-2-[[(benzylamino)-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxymethyl]-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;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;[(4R,5R)-2-[[(benzylamino)-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxymethyl]-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 159135041
• Molecular Formula: C131H171N14O33P3S3
• Molecular Weight: 2659.00 g/mol
• Exact Mass: 2657.05
• IUPAC Name: [(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;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;[(4R,5R)-2-[[(benzylamino)-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxymethyl]-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(C)C(N)C(=O)OC1C(COP(=O)(NCc2ccccc2)OCCSC(=O)C(C)(C)CO)O[C@@H](n2ccc(N)nc2=O)[C@]1(C)O.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)C1OC(=O)C(NC(=O)OC(C)(C)C)C(C)C.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/C56H72N5O13PS.C46H55N4O10PS.C29H44N5O10PS/c1-12-54(7,8)50(63)76-34-33-70-75(67,57-35-38-19-15-13-16-20-38)71-36-44-47(73-48(62)46(37(2)3)59-52(65)74-53(4,5)6)55(9,66)49(72-44)61-32-31-45(58-51(61)64)60-56(39-21-17-14-18-22-39,40-23-27-42(68-10)28-24-40)41-25-29-43(69-11)30-26-41;1-7-44(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;1-18(2)22(31)24(36)44-23-20(43-25(29(23,5)39)34-12-11-21(30)33-27(34)38)16-42-45(40,32-15-19-9-7-6-8-10-19)41-13-14-46-26(37)28(3,4)17-35/h13-32,37,44,46-47,49,66H,12,33-36H2,1-11H3,(H,57,67)(H,59,65)(H,58,60,64);8-27,38,40-41,51,54H,7,28-31H2,1-6H3,(H,47,55)(H,48,49,53);6-12,18,20,22-23,25,35,39H,13-17,31H2,1-5H3,(H,32,40)(H2,30,33,38)/t44?,46?,47?,49-,55-,75?;38?,40-,41-,45-,61?;20?,22?,23?,25-,29-,45?/m111/s1
• InChIKey: KHJPANRGOSCJJZ-WJJFMTAXSA-N
• XLogP: 18.28
• TPSA: 631.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 46
• Rotatable Bonds: 60
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2659.00
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;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;[(4R,5R)-2-[[(benzylamino)-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxymethyl]-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;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;[(4R,5R)-2-[[(benzylamino)-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxymethyl]-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 159135041) is [(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;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;[(4R,5R)-2-[[(benzylamino)-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxymethyl]-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;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;[(4R,5R)-2-[[(benzylamino)-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxymethyl]-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;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;[(4R,5R)-2-[[(benzylamino)-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxymethyl]-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)C(N)C(=O)OC1C(COP(=O)(NCc2ccccc2)OCCSC(=O)C(C)(C)CO)O[C@@H](n2ccc(N)nc2=O)[C@]1(C)O.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)C1OC(=O)C(NC(=O)OC(C)(C)C)C(C)C.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 [(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;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;[(4R,5R)-2-[[(benzylamino)-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxymethyl]-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is KHJPANRGOSCJJZ-WJJFMTAXSA-N. The full InChI is InChI=1S/C56H72N5O13PS.C46H55N4O10PS.C29H44N5O10PS/c1-12-54(7,8)50(63)76-34-33-70-75(67,57-35-38-19-15-13-16-20-38)71-36-44-47(73-48(62)46(37(2)3)59-52(65)74-53(4,5)6)55(9,66)49(72-44)61-32-31-45(58-51(61)64)60-56(39-21-17-14-18-22-39,40-23-27-42(68-10)28-24-40)41-25-29-43(69-11)30-26-41;1-7-44(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;1-18(2)22(31)24(36)44-23-20(43-25(29(23,5)39)34-12-11-21(30)33-27(34)38)16-42-45(40,32-15-19-9-7-6-8-10-19)41-13-14-46-26(37)28(3,4)17-35/h13-32,37,44,46-47,49,66H,12,33-36H2,1-11H3,(H,57,67)(H,59,65)(H,58,60,64);8-27,38,40-41,51,54H,7,28-31H2,1-6H3,(H,47,55)(H,48,49,53);6-12,18,20,22-23,25,35,39H,13-17,31H2,1-5H3,(H,32,40)(H2,30,33,38)/t44?,46?,47?,49-,55-,75?;38?,40-,41-,45-,61?;20?,22?,23?,25-,29-,45?/m111/s1.

What are the key properties of [(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;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;[(4R,5R)-2-[[(benzylamino)-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxymethyl]-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;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;[(4R,5R)-2-[[(benzylamino)-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxymethyl]-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 2659.00 g/mol, XLogP of 18.28, 60 rotatable bonds, 13 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate;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;[(4R,5R)-2-[[(benzylamino)-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxymethyl]-5-[4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-2-oxopyrimidin-1-yl]-4-hydroxy-4-methyloxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 159135041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).