[4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate

C50H63N13O18P2 — CID 159072721

About [4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate

[4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate (PubChem CID 159072721) has the molecular formula C50H63N13O18P2 and a molecular weight of 1196.07 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate
• PubChem CID: 159072721
• Molecular Formula: C50H63N13O18P2
• Molecular Weight: 1196.07 g/mol
• Exact Mass: 1195.39
• IUPAC Name: [4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate
• SMILES: CC(C)[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)NC2[C@H]3OP(C)(=O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C(O)[C@H]4OP(C)(=O)OC[C@H]3O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)cc1
• InChI: InChI=1S/C50H63N13O18P2/c1-24(2)29(18-28(64)9-7-6-8-16-61-33(66)14-15-34(61)67)43(69)55-25(3)30(65)17-26-10-12-27(13-11-26)19-75-50(72)56-35-39-31(78-46(35)62-22-53-36-41(62)57-48(51)59-44(36)70)20-76-83(5,74)81-40-32(21-77-82(4,73)80-39)79-47(38(40)68)63-23-54-37-42(63)58-49(52)60-45(37)71/h10-15,22-25,29,31-32,35,38-40,46-47,68H,6-9,16-21H2,1-5H3,(H,55,69)(H,56,72)(H3,51,57,59,70)(H3,52,58,60,71)/t25-,29-,31+,32+,35?,38?,39-,40-,46+,47+,82?,83?/m0/s1
• InChIKey: JZWHTEDMAWLETA-CSBHMGEPSA-N
• XLogP: 1.66
• TPSA: 427.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.07
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

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'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate?

The IUPAC name of [4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate (CID 159072721) is [4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate.

What is the SMILES notation for [4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate?

The canonical SMILES for [4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate is CC(C)[C@H](CC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)NC2[C@H]3OP(C)(=O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C(O)[C@H]4OP(C)(=O)OC[C@H]3O[C@H]2n2cnc3c(=O)[nH]c(N)nc32)cc1.

What is the InChIKey of [4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate?

The InChIKey is JZWHTEDMAWLETA-CSBHMGEPSA-N. The full InChI is InChI=1S/C50H63N13O18P2/c1-24(2)29(18-28(64)9-7-6-8-16-61-33(66)14-15-34(61)67)43(69)55-25(3)30(65)17-26-10-12-27(13-11-26)19-75-50(72)56-35-39-31(78-46(35)62-22-53-36-41(62)57-48(51)59-44(36)70)20-76-83(5,74)81-40-32(21-77-82(4,73)80-39)79-47(38(40)68)63-23-54-37-42(63)58-49(52)60-45(37)71/h10-15,22-25,29,31-32,35,38-40,46-47,68H,6-9,16-21H2,1-5H3,(H,55,69)(H,56,72)(H3,51,57,59,70)(H3,52,58,60,71)/t25-,29-,31+,32+,35?,38?,39-,40-,46+,47+,82?,83?/m0/s1.

What are the key properties of [4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate?

[4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate has a molecular weight of 1196.07 g/mol, XLogP of 1.66, 19 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]methyl N-[(1R,6R,8R,10R,15R,17R)-8,17-bis(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dimethyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]carbamate is sourced from PubChem (CID 159072721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).