6-[3-[2-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxy]ethyldisulfanyl]propanoylamino]-2-(methylamino)hexanoic acid

C32H46N12O16P2S2 — CID 165075498

About 6-[3-[2-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxy]ethyldisulfanyl]propanoylamino]-2-(methylamino)hexanoic acid

6-[3-[2-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxy]ethyldisulfanyl]propanoylamino]-2-(methylamino)hexanoic acid (PubChem CID 165075498) has the molecular formula C32H46N12O16P2S2 and a molecular weight of 980.87 g/mol. Its IUPAC name is 6-[3-[2-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxy]ethyldisulfanyl]propanoylamino]-2-(methylamino)hexanoic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxy]ethyldisulfanyl]propanoylamino]-2-(methylamino)hexanoic acid
• PubChem CID: 165075498
• Molecular Formula: C32H46N12O16P2S2
• Molecular Weight: 980.87 g/mol
• Exact Mass: 980.21
• IUPAC Name: 6-[3-[2-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxy]ethyldisulfanyl]propanoylamino]-2-(methylamino)hexanoic acid
• SMILES: CNC(CCCCNC(=O)CCSSCCOP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O1)[C@@H]2O)C(=O)O
• InChI: InChI=1S/C32H46N12O16P2S2/c1-35-15(31(49)50)4-2-3-6-36-18(45)5-8-63-64-9-7-54-62(53)56-11-17-23(22(47)29(58-17)43-13-39-19-25(33)37-12-38-26(19)43)59-61(51,52)55-10-16-21(46)24(60-62)30(57-16)44-14-40-20-27(44)41-32(34)42-28(20)48/h12-17,21-24,29-30,35,46-47H,2-11H2,1H3,(H,36,45)(H,49,50)(H,51,52)(H2,33,37,38)(H3,34,41,42,48)/t15?,16-,17-,21-,22-,23-,24-,29-,30-,62?/m1/s1
• InChIKey: ZCJIYJSJIBFUTJ-CDGSTRMJSA-N
• XLogP: -0.59
• TPSA: 397.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.87
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxy]ethyldisulfanyl]propanoylamino]-2-(methylamino)hexanoic acid?

The IUPAC name of 6-[3-[2-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxy]ethyldisulfanyl]propanoylamino]-2-(methylamino)hexanoic acid (CID 165075498) is 6-[3-[2-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxy]ethyldisulfanyl]propanoylamino]-2-(methylamino)hexanoic acid.

What is the SMILES notation for 6-[3-[2-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxy]ethyldisulfanyl]propanoylamino]-2-(methylamino)hexanoic acid?

The canonical SMILES for 6-[3-[2-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxy]ethyldisulfanyl]propanoylamino]-2-(methylamino)hexanoic acid is CNC(CCCCNC(=O)CCSSCCOP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O1)[C@@H]2O)C(=O)O.

What is the InChIKey of 6-[3-[2-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxy]ethyldisulfanyl]propanoylamino]-2-(methylamino)hexanoic acid?

The InChIKey is ZCJIYJSJIBFUTJ-CDGSTRMJSA-N. The full InChI is InChI=1S/C32H46N12O16P2S2/c1-35-15(31(49)50)4-2-3-6-36-18(45)5-8-63-64-9-7-54-62(53)56-11-17-23(22(47)29(58-17)43-13-39-19-25(33)37-12-38-26(19)43)59-61(51,52)55-10-16-21(46)24(60-62)30(57-16)44-14-40-20-27(44)41-32(34)42-28(20)48/h12-17,21-24,29-30,35,46-47H,2-11H2,1H3,(H,36,45)(H,49,50)(H,51,52)(H2,33,37,38)(H3,34,41,42,48)/t15?,16-,17-,21-,22-,23-,24-,29-,30-,62?/m1/s1.

What are the key properties of 6-[3-[2-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxy]ethyldisulfanyl]propanoylamino]-2-(methylamino)hexanoic acid?

6-[3-[2-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxy]ethyldisulfanyl]propanoylamino]-2-(methylamino)hexanoic acid has a molecular weight of 980.87 g/mol, XLogP of -0.59, 17 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxy]ethyldisulfanyl]propanoylamino]-2-(methylamino)hexanoic acid is sourced from PubChem (CID 165075498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).