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

C22H21Cl3FN7O11P2 — CID 146352191

IUPAC17-(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
SMILESNc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(COP(=O)(O)OC2C1F)OC(n1c(Cl)nc2cc(Cl)c(Cl)cc21)C3O
InChIInChI=1S/C22H21Cl3FN7O11P2/c23-7-1-9-10(2-8(7)24)33(22(25)31-9)21-15(34)17-12(42-21)4-40-45(35,36)43-16-11(3-39-46(37,38)44-17)41-20(13(16)26)32-6-30-14-18(27)28-5-29-19(14)32/h1-2,5-6,11-13,15-17,20-21,34H,3-4H2,(H,35,36)(H,37,38)(H2,27,28,29)
InChIKeyJSTMAPKWGPODGH-UHFFFAOYSA-N
MW746.75 g/mol
LogP2.93
Rot. Bonds2

About 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

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 (PubChem CID 146352191) has the molecular formula C22H21Cl3FN7O11P2 and a molecular weight of 746.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-(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
PubChem CID146352191
Molecular FormulaC22H21Cl3FN7O11P2
Molecular Weight746.75 g/mol
Exact Mass744.98
IUPAC Name17-(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
SMILESNc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(COP(=O)(O)OC2C1F)OC(n1c(Cl)nc2cc(Cl)c(Cl)cc21)C3O
InChIInChI=1S/C22H21Cl3FN7O11P2/c23-7-1-9-10(2-8(7)24)33(22(25)31-9)21-15(34)17-12(42-21)4-40-45(35,36)43-16-11(3-39-46(37,38)44-17)41-20(13(16)26)32-6-30-14-18(27)28-5-29-19(14)32/h1-2,5-6,11-13,15-17,20-21,34H,3-4H2,(H,35,36)(H,37,38)(H2,27,28,29)
InChIKeyJSTMAPKWGPODGH-UHFFFAOYSA-N
XLogP2.93
TPSA237.65 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.75
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
(1R,6S,8S,9S,10R,15S,17S,18S)-8,17-bis(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol
CID 157196811
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
(4aR,7aR)-6-(6-amino-8-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 171699352
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
(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
CID 174118205
CID 174118205
6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-7H-purin-8-one
CID 162769683
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
(1S,6R,8R,9S,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 122451791

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(COP(=O)(O)OC2C1F)OC(n1c(Cl)nc2cc(Cl)c(Cl)cc21)C3O.
What is the InChIKey of 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?
The InChIKey is JSTMAPKWGPODGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3FN7O11P2/c23-7-1-9-10(2-8(7)24)33(22(25)31-9)21-15(34)17-12(42-21)4-40-45(35,36)43-16-11(3-39-46(37,38)44-17)41-20(13(16)26)32-6-30-14-18(27)28-5-29-19(14)32/h1-2,5-6,11-13,15-17,20-21,34H,3-4H2,(H,35,36)(H,37,38)(H2,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 746.75 g/mol, XLogP of 2.93, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146352191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).