[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate

C51H67F2N15O18P2S2 — CID 161160063

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate (PubChem CID 161160063) has the molecular formula C51H67F2N15O18P2S2 and a molecular weight of 1342.26 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate
• PubChem CID: 161160063
• Molecular Formula: C51H67F2N15O18P2S2
• Molecular Weight: 1342.26 g/mol
• Exact Mass: 1341.37
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate
• SMILES: CC(=O)CCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCOC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)cc1)C(C)C
• InChI: InChI=1S/C51H67F2N15O18P2S2/c1-26(2)37(64-34(71)12-16-78-15-11-27(3)69)31(70)18-29(6-5-13-56-49(55)73)46(72)63-30-9-7-28(8-10-30)19-80-51(75)66(4)14-17-79-50(74)65-43-39-45(60-23-58-43)68(25-62-39)48-36(53)41-33(84-48)21-82-87(76,89)85-40-32(20-81-88(77,90)86-41)83-47(35(40)52)67-24-61-38-42(54)57-22-59-44(38)67/h7-10,22-26,29,32-33,35-37,40-41,47-48H,5-6,11-21H2,1-4H3,(H,63,72)(H,64,71)(H,76,89)(H,77,90)(H2,54,57,59)(H3,55,56,73)(H,58,60,65,74)/t29-,32-,33-,35-,36-,37+,40-,41-,47-,48-,87?,88?/m1/s1
• InChIKey: MIBHOPJIDRTMQY-KBYSDBJRSA-N
• XLogP: 3.28
• TPSA: 433.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1342.26
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate (CID 161160063) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate is CC(=O)CCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCOC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]3[C@H]2F)cc1)C(C)C.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate?

The InChIKey is MIBHOPJIDRTMQY-KBYSDBJRSA-N. The full InChI is InChI=1S/C51H67F2N15O18P2S2/c1-26(2)37(64-34(71)12-16-78-15-11-27(3)69)31(70)18-29(6-5-13-56-49(55)73)46(72)63-30-9-7-28(8-10-30)19-80-51(75)66(4)14-17-79-50(74)65-43-39-45(60-23-58-43)68(25-62-39)48-36(53)41-33(84-48)21-82-87(76,89)85-40-32(20-81-88(77,90)86-41)83-47(35(40)52)67-24-61-38-42(54)57-22-59-44(38)67/h7-10,22-26,29,32-33,35-37,40-41,47-48H,5-6,11-21H2,1-4H3,(H,63,72)(H,64,71)(H,76,89)(H,77,90)(H2,54,57,59)(H3,55,56,73)(H,58,60,65,74)/t29-,32-,33-,35-,36-,37+,40-,41-,47-,48-,87?,88?/m1/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate has a molecular weight of 1342.26 g/mol, XLogP of 3.28, 25 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]phenyl]methyl N-[2-[[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 161160063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).