[4-[(3S)-3-[[(2S,5S)-9-(2,5-dioxopyrrol-1-yl)-5-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate

C75H103N11O27P2S2 — CID 167548277

About [4-[(3S)-3-[[(2S,5S)-9-(2,5-dioxopyrrol-1-yl)-5-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate

[4-[(3S)-3-[[(2S,5S)-9-(2,5-dioxopyrrol-1-yl)-5-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate (PubChem CID 167548277) has the molecular formula C75H103N11O27P2S2 and a molecular weight of 1716.78 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S,5S)-9-(2,5-dioxopyrrol-1-yl)-5-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S,5S)-9-(2,5-dioxopyrrol-1-yl)-5-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate
• PubChem CID: 167548277
• Molecular Formula: C75H103N11O27P2S2
• Molecular Weight: 1716.78 g/mol
• Exact Mass: 1715.59
• IUPAC Name: [4-[(3S)-3-[[(2S,5S)-9-(2,5-dioxopyrrol-1-yl)-5-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N(C)Cc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5C[C@H](Oc6ccncn6)C[C@@H]5COP(=O)(S)O[C@@H]3[C@@H]4O)c(=O)[nH]2)cc1)C(C)C
• InChI: InChI=1S/C75H103N11O27P2S2/c1-48(2)56(41-59(88)57(12-8-9-22-85-64(90)17-18-65(85)91)80-62(89)20-23-100-26-27-102-30-31-104-34-35-106-37-36-105-33-32-103-29-28-101-25-24-99-5)71(94)79-49(3)58(87)38-50-13-15-51(16-14-50)43-107-75(96)84(4)42-52-10-6-7-11-55(52)70(93)82-74-81-69-66(72(95)83-74)78-47-86(69)73-68-67(92)61(111-73)45-109-114(97,116)112-60-40-54(110-63-19-21-76-46-77-63)39-53(60)44-108-115(98,117)113-68/h6-7,10-11,13-19,21,46-49,53-54,56-57,60-61,67-68,73,92H,8-9,12,20,22-45H2,1-5H3,(H,79,94)(H,80,89)(H,97,116)(H,98,117)(H2,81,82,83,93,95)/t49-,53+,54+,56-,57-,60-,61+,67+,68+,73+,114?,115?/m0/s1
• InChIKey: CBOSRFXURUWKOD-JVOGVYSQSA-N
• XLogP: 4.70
• TPSA: 464.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 48
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1716.78
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S,5S)-9-(2,5-dioxopyrrol-1-yl)-5-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

The IUPAC name of [4-[(3S)-3-[[(2S,5S)-9-(2,5-dioxopyrrol-1-yl)-5-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate (CID 167548277) is [4-[(3S)-3-[[(2S,5S)-9-(2,5-dioxopyrrol-1-yl)-5-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate.

What is the SMILES notation for [4-[(3S)-3-[[(2S,5S)-9-(2,5-dioxopyrrol-1-yl)-5-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

The canonical SMILES for [4-[(3S)-3-[[(2S,5S)-9-(2,5-dioxopyrrol-1-yl)-5-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate is COCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N(C)Cc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5C[C@H](Oc6ccncn6)C[C@@H]5COP(=O)(S)O[C@@H]3[C@@H]4O)c(=O)[nH]2)cc1)C(C)C.

What is the InChIKey of [4-[(3S)-3-[[(2S,5S)-9-(2,5-dioxopyrrol-1-yl)-5-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

The InChIKey is CBOSRFXURUWKOD-JVOGVYSQSA-N. The full InChI is InChI=1S/C75H103N11O27P2S2/c1-48(2)56(41-59(88)57(12-8-9-22-85-64(90)17-18-65(85)91)80-62(89)20-23-100-26-27-102-30-31-104-34-35-106-37-36-105-33-32-103-29-28-101-25-24-99-5)71(94)79-49(3)58(87)38-50-13-15-51(16-14-50)43-107-75(96)84(4)42-52-10-6-7-11-55(52)70(93)82-74-81-69-66(72(95)83-74)78-47-86(69)73-68-67(92)61(111-73)45-109-114(97,116)112-60-40-54(110-63-19-21-76-46-77-63)39-53(60)44-108-115(98,117)113-68/h6-7,10-11,13-19,21,46-49,53-54,56-57,60-61,67-68,73,92H,8-9,12,20,22-45H2,1-5H3,(H,79,94)(H,80,89)(H,97,116)(H,98,117)(H2,81,82,83,93,95)/t49-,53+,54+,56-,57-,60-,61+,67+,68+,73+,114?,115?/m0/s1.

What are the key properties of [4-[(3S)-3-[[(2S,5S)-9-(2,5-dioxopyrrol-1-yl)-5-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate?

[4-[(3S)-3-[[(2S,5S)-9-(2,5-dioxopyrrol-1-yl)-5-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 1716.78 g/mol, XLogP of 4.70, 48 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S,5S)-9-(2,5-dioxopyrrol-1-yl)-5-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-12,18-dihydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 167548277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).