9-[17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,3,12,12-tetraoxo-2,7,11,16-tetraoxa-3λ6,12λ6-dithia-4,13-diazatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine

C21H23F2N11O8S2 — CID 157234944

IUPAC9-[17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,3,12,12-tetraoxo-2,7,11,16-tetraoxa-3λ6,12λ6-dithia-4,13-diazatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
SMILESNc1ccnc2c1ncn2C1OC2CNS(=O)(=O)OC3C(CNS(=O)(=O)OC2C1F)OC(n1cnc2c(N)ncnc21)C3F
InChIInChI=1S/C21H23F2N11O8S2/c22-11-15-9(39-20(11)33-6-29-13-8(24)1-2-26-18(13)33)3-31-44(37,38)42-16-10(4-32-43(35,36)41-15)40-21(12(16)23)34-7-30-14-17(25)27-5-28-19(14)34/h1-2,5-7,9-12,15-16,20-21,31-32H,3-4H2,(H2,24,26)(H2,25,27,28)
InChIKeyULMRVZJTFCBOJA-UHFFFAOYSA-N
MW659.61 g/mol
LogP-1.64
Rot. Bonds2

About 9-[17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,3,12,12-tetraoxo-2,7,11,16-tetraoxa-3λ6,12λ6-dithia-4,13-diazatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine

9-[17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,3,12,12-tetraoxo-2,7,11,16-tetraoxa-3λ6,12λ6-dithia-4,13-diazatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine (PubChem CID 157234944) has the molecular formula C21H23F2N11O8S2 and a molecular weight of 659.61 g/mol. Its IUPAC name is 9-[17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,3,12,12-tetraoxo-2,7,11,16-tetraoxa-3λ6,12λ6-dithia-4,13-diazatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine.

Molecular Properties

Compound Name9-[17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,3,12,12-tetraoxo-2,7,11,16-tetraoxa-3λ6,12λ6-dithia-4,13-diazatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
PubChem CID157234944
Molecular FormulaC21H23F2N11O8S2
Molecular Weight659.61 g/mol
Exact Mass659.11
IUPAC Name9-[17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,3,12,12-tetraoxo-2,7,11,16-tetraoxa-3λ6,12λ6-dithia-4,13-diazatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
SMILESNc1ccnc2c1ncn2C1OC2CNS(=O)(=O)OC3C(CNS(=O)(=O)OC2C1F)OC(n1cnc2c(N)ncnc21)C3F
InChIInChI=1S/C21H23F2N11O8S2/c22-11-15-9(39-20(11)33-6-29-13-8(24)1-2-26-18(13)33)3-31-44(37,38)42-16-10(4-32-43(35,36)41-15)40-21(12(16)23)34-7-30-14-17(25)27-5-28-19(14)34/h1-2,5-7,9-12,15-16,20-21,31-32H,3-4H2,(H2,24,26)(H2,25,27,28)
InChIKeyULMRVZJTFCBOJA-UHFFFAOYSA-N
XLogP-1.64
TPSA255.61 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.61
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 9-[17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,3,12,12-tetraoxo-2,7,11,16-tetraoxa-3λ6,12λ6-dithia-4,13-diazatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine with MolForge

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Related Compounds

(1S,6R,8R,9R,10R,15R,17R,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.3.0.06,10]octadecan-18-ol
CID 159340746
8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-3,12,12-trioxo-2,4,7,11,16-pentaoxa-12λ6-thia-13-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 155476761
9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 155762519
2-amino-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-oxido-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one
CID 162464651
CID 174118093
CID 174118093
2-amino-9-[8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-(hydroxymethyl)-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 155762484
(1S,6R,8R,10S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 160908369
CID 174194650
CID 174194650
5-amino-3-[8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-2,7,11,13,16-pentaoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 155476560
(1S,7R,9R,10S,16R,18R)-9-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol
CID 162057668
(1R,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 159258011
CID 163652995
CID 163652995

Frequently Asked Questions

What is the IUPAC name of 9-[17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,3,12,12-tetraoxo-2,7,11,16-tetraoxa-3λ6,12λ6-dithia-4,13-diazatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?
The IUPAC name of 9-[17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,3,12,12-tetraoxo-2,7,11,16-tetraoxa-3λ6,12λ6-dithia-4,13-diazatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine (CID 157234944) is 9-[17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,3,12,12-tetraoxo-2,7,11,16-tetraoxa-3λ6,12λ6-dithia-4,13-diazatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine.
What is the SMILES notation for 9-[17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,3,12,12-tetraoxo-2,7,11,16-tetraoxa-3λ6,12λ6-dithia-4,13-diazatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?
The canonical SMILES for 9-[17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,3,12,12-tetraoxo-2,7,11,16-tetraoxa-3λ6,12λ6-dithia-4,13-diazatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine is Nc1ccnc2c1ncn2C1OC2CNS(=O)(=O)OC3C(CNS(=O)(=O)OC2C1F)OC(n1cnc2c(N)ncnc21)C3F.
What is the InChIKey of 9-[17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,3,12,12-tetraoxo-2,7,11,16-tetraoxa-3λ6,12λ6-dithia-4,13-diazatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?
The InChIKey is ULMRVZJTFCBOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N11O8S2/c22-11-15-9(39-20(11)33-6-29-13-8(24)1-2-26-18(13)33)3-31-44(37,38)42-16-10(4-32-43(35,36)41-15)40-21(12(16)23)34-7-30-14-17(25)27-5-28-19(14)34/h1-2,5-7,9-12,15-16,20-21,31-32H,3-4H2,(H2,24,26)(H2,25,27,28).
What are the key properties of 9-[17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,3,12,12-tetraoxo-2,7,11,16-tetraoxa-3λ6,12λ6-dithia-4,13-diazatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine?
9-[17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,3,12,12-tetraoxo-2,7,11,16-tetraoxa-3λ6,12λ6-dithia-4,13-diazatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine has a molecular weight of 659.61 g/mol, XLogP of -1.64, 2 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-9,18-difluoro-3,3,12,12-tetraoxo-2,7,11,16-tetraoxa-3λ6,12λ6-dithia-4,13-diazatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine is sourced from PubChem (CID 157234944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).