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]-2-(methylamino)propanoic acid

C26H35N11O15P2S2 — CID 165075497

IUPAC3-[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]-2-(methylamino)propanoic acid
SMILESCNC(CSSCCOP1(=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
InChIInChI=1S/C26H35N11O15P2S2/c1-29-10(25(41)42)6-56-55-3-2-46-54(45)48-5-12-17(16(39)23(50-12)36-8-32-13-19(27)30-7-31-20(13)36)51-53(43,44)47-4-11-15(38)18(52-54)24(49-11)37-9-33-14-21(37)34-26(28)35-22(14)40/h7-12,15-18,23-24,29,38-39H,2-6H2,1H3,(H,41,42)(H,43,44)(H2,27,30,31)(H3,28,34,35,40)/t10?,11-,12-,15-,16-,17-,18-,23-,24-,54?/m1/s1
InChIKeyCROIJZKGMGZERX-ABIQWDQBSA-N
MW867.71 g/mol
LogP-1.26
Rot. Bonds11

About 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]-2-(methylamino)propanoic acid

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]-2-(methylamino)propanoic acid (PubChem CID 165075497) has the molecular formula C26H35N11O15P2S2 and a molecular weight of 867.71 g/mol. Its IUPAC name is 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]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[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]-2-(methylamino)propanoic acid
PubChem CID165075497
Molecular FormulaC26H35N11O15P2S2
Molecular Weight867.71 g/mol
Exact Mass867.12
IUPAC Name3-[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]-2-(methylamino)propanoic acid
SMILESCNC(CSSCCOP1(=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
InChIInChI=1S/C26H35N11O15P2S2/c1-29-10(25(41)42)6-56-55-3-2-46-54(45)48-5-12-17(16(39)23(50-12)36-8-32-13-19(27)30-7-31-20(13)36)51-53(43,44)47-4-11-15(38)18(52-54)24(49-11)37-9-33-14-21(37)34-26(28)35-22(14)40/h7-12,15-18,23-24,29,38-39H,2-6H2,1H3,(H,41,42)(H,43,44)(H2,27,30,31)(H3,28,34,35,40)/t10?,11-,12-,15-,16-,17-,18-,23-,24-,54?/m1/s1
InChIKeyCROIJZKGMGZERX-ABIQWDQBSA-N
XLogP-1.26
TPSA367.98 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.71
LogP ≤ 5-1.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

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'}

Analyze 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]-2-(methylamino)propanoic acid with MolForge

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Related Compounds

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
[(1S,6R,8R,10R,15R,17R)-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]oxymethyl acetate
CID 166011449
2-amino-9-[(6R,8R,15R,17R)-3-amino-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-17-yl]-1H-purin-6-one
CID 174024454
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-(6-aminopurin-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]-1H-purin-6-one
CID 136969326
2-amino-9-[17-(6-aminopurin-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]-1H-purin-6-one
CID 138107821
2-amino-9-[(1S,6R,8R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-(2-hydroxyethoxy)-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 166011436
2-amino-9-[(6R,8R,9S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-ethoxy-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 159917232
2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-18-ethoxy-3,9,12-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 148714971
2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 166011442
2-amino-9-[(6R,8R,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 174024456
2-amino-9-[(1S,6R,8R,9S,15R,17R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-9-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 153308256
2-amino-9-[8-(6-aminopurin-9-yl)-9-ethoxy-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 155053101

Frequently Asked Questions

What is the IUPAC name of 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]-2-(methylamino)propanoic acid?
The IUPAC name of 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]-2-(methylamino)propanoic acid (CID 165075497) is 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]-2-(methylamino)propanoic acid.
What is the SMILES notation for 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]-2-(methylamino)propanoic acid?
The canonical SMILES for 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]-2-(methylamino)propanoic acid is CNC(CSSCCOP1(=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 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]-2-(methylamino)propanoic acid?
The InChIKey is CROIJZKGMGZERX-ABIQWDQBSA-N. The full InChI is InChI=1S/C26H35N11O15P2S2/c1-29-10(25(41)42)6-56-55-3-2-46-54(45)48-5-12-17(16(39)23(50-12)36-8-32-13-19(27)30-7-31-20(13)36)51-53(43,44)47-4-11-15(38)18(52-54)24(49-11)37-9-33-14-21(37)34-26(28)35-22(14)40/h7-12,15-18,23-24,29,38-39H,2-6H2,1H3,(H,41,42)(H,43,44)(H2,27,30,31)(H3,28,34,35,40)/t10?,11-,12-,15-,16-,17-,18-,23-,24-,54?/m1/s1.
What are the key properties of 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]-2-(methylamino)propanoic acid?
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]-2-(methylamino)propanoic acid has a molecular weight of 867.71 g/mol, XLogP of -1.26, 11 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-(methylamino)propanoic acid is sourced from PubChem (CID 165075497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).