8-(6-aminopurin-9-yl)-3,11-dihydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol

C22H22Cl3N7O12P2 — CID 146352179

IUPAC8-(6-aminopurin-9-yl)-3,11-dihydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol
SMILESNc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(O)C(COP(=O)(O)OC1C2O)OC3n1c(Cl)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C22H22Cl3N7O12P2/c23-7-1-9-10(2-8(7)24)32(22(25)30-9)21-17-15(34)12(42-21)4-40-45(35,36)43-16-14(33)11(3-39-46(37,38)44-17)41-20(16)31-6-29-13-18(26)27-5-28-19(13)31/h1-2,5-6,11-12,14-17,20-21,33-34H,3-4H2,(H,35,36)(H,37,38)(H2,26,27,28)
InChIKeyQJWQGDJZOFSKME-UHFFFAOYSA-N
MW744.76 g/mol
LogP1.95
Rot. Bonds2

About 8-(6-aminopurin-9-yl)-3,11-dihydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol

8-(6-aminopurin-9-yl)-3,11-dihydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol (PubChem CID 146352179) has the molecular formula C22H22Cl3N7O12P2 and a molecular weight of 744.76 g/mol. Its IUPAC name is 8-(6-aminopurin-9-yl)-3,11-dihydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol.

Molecular Properties

Compound Name8-(6-aminopurin-9-yl)-3,11-dihydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol
PubChem CID146352179
Molecular FormulaC22H22Cl3N7O12P2
Molecular Weight744.76 g/mol
Exact Mass742.99
IUPAC Name8-(6-aminopurin-9-yl)-3,11-dihydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol
SMILESNc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(O)C(COP(=O)(O)OC1C2O)OC3n1c(Cl)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C22H22Cl3N7O12P2/c23-7-1-9-10(2-8(7)24)32(22(25)30-9)21-17-15(34)12(42-21)4-40-45(35,36)43-16-14(33)11(3-39-46(37,38)44-17)41-20(16)31-6-29-13-18(26)27-5-28-19(13)31/h1-2,5-6,11-12,14-17,20-21,33-34H,3-4H2,(H,35,36)(H,37,38)(H2,26,27,28)
InChIKeyQJWQGDJZOFSKME-UHFFFAOYSA-N
XLogP1.95
TPSA257.88 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.76
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 8-(6-aminopurin-9-yl)-3,11-dihydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol with MolForge

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Related Compounds

8-(6-aminopurin-9-yl)-3-hydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol
CID 146351798
17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-8-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-ol
CID 146352191
9-[(6R,8R,9S,14R,16R,17S)-3,11,17,18-tetrahydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
CID 153319299
(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 126567574
(4aS,6R,7aR)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 59909322
17-(6-aminopurin-9-yl)-8-(5,6-dichlorobenzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
CID 146352176
calcium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;hydride;phosphane
CID 173089235
7-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-3H-imidazo[4,5-c]pyridazin-4-one
CID 126584741
9-[(1R,9R,10S,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-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 137167660
(6R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 129203179
9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one
CID 162671250
6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-7H-purin-8-one
CID 162769571

Frequently Asked Questions

What is the IUPAC name of 8-(6-aminopurin-9-yl)-3,11-dihydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol?
The IUPAC name of 8-(6-aminopurin-9-yl)-3,11-dihydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol (CID 146352179) is 8-(6-aminopurin-9-yl)-3,11-dihydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol.
What is the SMILES notation for 8-(6-aminopurin-9-yl)-3,11-dihydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol?
The canonical SMILES for 8-(6-aminopurin-9-yl)-3,11-dihydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol is Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(O)C(COP(=O)(O)OC1C2O)OC3n1c(Cl)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 8-(6-aminopurin-9-yl)-3,11-dihydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol?
The InChIKey is QJWQGDJZOFSKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl3N7O12P2/c23-7-1-9-10(2-8(7)24)32(22(25)30-9)21-17-15(34)12(42-21)4-40-45(35,36)43-16-14(33)11(3-39-46(37,38)44-17)41-20(16)31-6-29-13-18(26)27-5-28-19(13)31/h1-2,5-6,11-12,14-17,20-21,33-34H,3-4H2,(H,35,36)(H,37,38)(H2,26,27,28).
What are the key properties of 8-(6-aminopurin-9-yl)-3,11-dihydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol?
8-(6-aminopurin-9-yl)-3,11-dihydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol has a molecular weight of 744.76 g/mol, XLogP of 1.95, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-aminopurin-9-yl)-3,11-dihydroxy-3,11-dioxo-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol is sourced from PubChem (CID 146352179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).