(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

C21H24FN10O10PS — CID 159340746

IUPAC(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
SMILESNc1ccnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CNS(=O)(=O)O[C@H]2[C@H]1O
InChIInChI=1S/C21H24FN10O10PS/c22-11-15-9(39-20(11)31-7-29-13-17(24)26-5-27-19(13)31)3-30-44(36,37)42-16-10(4-38-43(34,35)41-15)40-21(14(16)33)32-6-28-12-8(23)1-2-25-18(12)32/h1-2,5-7,9-11,14-16,20-21,30,33H,3-4H2,(H2,23,25)(H,34,35)(H2,24,26,27)/t9-,10-,11-,14-,15-,16-,20-,21-/m1/s1
InChIKeyZENUQNWJTWMWEQ-QRJVYMELSA-N
MW658.52 g/mol
LogP-1.34
Rot. Bonds2

About (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

(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 (PubChem CID 159340746) has the molecular formula C21H24FN10O10PS and a molecular weight of 658.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159340746
Molecular FormulaC21H24FN10O10PS
Molecular Weight658.52 g/mol
Exact Mass658.11
IUPAC Name(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
SMILESNc1ccnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CNS(=O)(=O)O[C@H]2[C@H]1O
InChIInChI=1S/C21H24FN10O10PS/c22-11-15-9(39-20(11)31-7-29-13-17(24)26-5-27-19(13)31)3-30-44(36,37)42-16-10(4-38-43(34,35)41-15)40-21(14(16)33)32-6-28-12-8(23)1-2-25-18(12)32/h1-2,5-7,9-11,14-16,20-21,30,33H,3-4H2,(H2,23,25)(H,34,35)(H2,24,26,27)/t9-,10-,11-,14-,15-,16-,20-,21-/m1/s1
InChIKeyZENUQNWJTWMWEQ-QRJVYMELSA-N
XLogP-1.34
TPSA276.20 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.52
LogP ≤ 5-1.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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-[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
(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
(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 160748122
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
(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
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
(1R,6R,8R,10R,17R,19S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-3,5,9,12,15,18-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecane-7,19-diol
CID 157145181
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
CID 174118093
CID 174118093

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1ccnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CNS(=O)(=O)O[C@H]2[C@H]1O.
What is the InChIKey of (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?
The InChIKey is ZENUQNWJTWMWEQ-QRJVYMELSA-N. The full InChI is InChI=1S/C21H24FN10O10PS/c22-11-15-9(39-20(11)31-7-29-13-17(24)26-5-27-19(13)31)3-30-44(36,37)42-16-10(4-38-43(34,35)41-15)40-21(14(16)33)32-6-28-12-8(23)1-2-25-18(12)32/h1-2,5-7,9-11,14-16,20-21,30,33H,3-4H2,(H2,23,25)(H,34,35)(H2,24,26,27)/t9-,10-,11-,14-,15-,16-,20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 658.52 g/mol, XLogP of -1.34, 2 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159340746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).