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

C46H56N14O20P2 — CID 137208800

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

[4-[[(2R)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate (PubChem CID 137208800) has the molecular formula C46H56N14O20P2 and a molecular weight of 1186.98 g/mol. Its IUPAC name is [4-[[(2R)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2R)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate
• PubChem CID: 137208800
• Molecular Formula: C46H56N14O20P2
• Molecular Weight: 1186.98 g/mol
• Exact Mass: 1186.33
• IUPAC Name: [4-[[(2R)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate
• SMILES: CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@H](C)C(=O)Nc1ccc(COC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)OC3C2O)cc1
• InChI: InChI=1S/C46H56N14O20P2/c1-21(2)30(54-27(61)7-5-4-6-14-58-28(62)12-13-29(58)63)41(67)52-22(3)40(66)53-24-10-8-23(9-11-24)15-74-46(69)55-37-31-38(49-18-48-37)59(19-50-31)43-33(64)35-25(77-43)16-75-82(72,73)80-36-26(17-76-81(70,71)79-35)78-44(34(36)65)60-20-51-32-39(60)56-45(47)57-42(32)68/h8-13,18-22,25-26,30,33-36,43-44,64-65H,4-7,14-17H2,1-3H3,(H,52,67)(H,53,66)(H,54,61)(H,70,71)(H,72,73)(H3,47,56,57,68)(H,48,49,55,69)/t22-,25-,26-,30?,33?,34+,35?,36+,43-,44-/m1/s1
• InChIKey: LYBBNXLPTBIBMH-JWUNOXTISA-N
• XLogP: -0.11
• TPSA: 466.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.98
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	10
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-[[(2R)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate?

The IUPAC name of [4-[[(2R)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate (CID 137208800) is [4-[[(2R)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate.

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

The canonical SMILES for [4-[[(2R)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate is CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@H](C)C(=O)Nc1ccc(COC(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)OC3C2O)cc1.

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

The InChIKey is LYBBNXLPTBIBMH-JWUNOXTISA-N. The full InChI is InChI=1S/C46H56N14O20P2/c1-21(2)30(54-27(61)7-5-4-6-14-58-28(62)12-13-29(58)63)41(67)52-22(3)40(66)53-24-10-8-23(9-11-24)15-74-46(69)55-37-31-38(49-18-48-37)59(19-50-31)43-33(64)35-25(77-43)16-75-82(72,73)80-36-26(17-76-81(70,71)79-35)78-44(34(36)65)60-20-51-32-39(60)56-45(47)57-42(32)68/h8-13,18-22,25-26,30,33-36,43-44,64-65H,4-7,14-17H2,1-3H3,(H,52,67)(H,53,66)(H,54,61)(H,70,71)(H,72,73)(H3,47,56,57,68)(H,48,49,55,69)/t22-,25-,26-,30?,33?,34+,35?,36+,43-,44-/m1/s1.

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

[4-[[(2R)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate has a molecular weight of 1186.98 g/mol, XLogP of -0.11, 17 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[9-[(1R,6R,8R,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamate is sourced from PubChem (CID 137208800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).