(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

C20H23FN10O11P2 — CID 126567574

IUPAC(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
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(N)ncnc21
InChIInChI=1S/C20H23FN10O11P2/c21-9-13-8(40-19(9)30-5-28-10-15(22)24-3-26-17(10)30)2-38-44(35,36)42-14-12(32)7(1-37-43(33,34)41-13)39-20(14)31-6-29-11-16(23)25-4-27-18(11)31/h3-9,12-14,19-20,32H,1-2H2,(H,33,34)(H,35,36)(H2,22,24,26)(H2,23,25,27)/t7-,8-,9-,12-,13-,14-,19-,20-/m1/s1
InChIKeyAKJJTMOTMKBURB-JWQMXRISSA-N
MW660.41 g/mol
LogP-0.66
Rot. Bonds2

About (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

(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 (PubChem CID 126567574) has the molecular formula C20H23FN10O11P2 and a molecular weight of 660.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126567574
Molecular FormulaC20H23FN10O11P2
Molecular Weight660.41 g/mol
Exact Mass660.10
IUPAC Name(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
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(N)ncnc21
InChIInChI=1S/C20H23FN10O11P2/c21-9-13-8(40-19(9)30-5-28-10-15(22)24-3-26-17(10)30)2-38-44(35,36)42-14-12(32)7(1-37-43(33,34)41-13)39-20(14)31-6-29-11-16(23)25-4-27-18(11)31/h3-9,12-14,19-20,32H,1-2H2,(H,33,34)(H,35,36)(H2,22,24,26)(H2,23,25,27)/t7-,8-,9-,12-,13-,14-,19-,20-/m1/s1
InChIKeyAKJJTMOTMKBURB-JWQMXRISSA-N
XLogP-0.66
TPSA289.45 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.41
LogP ≤ 5-0.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-12-oxo-3-sulfanyl-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 129202950
(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
(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
8,17-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
CID 174118205
CID 174118205
(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
(6R,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 137200219
(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 129193846
8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3,3,12-trioxo-17-purin-9-yl-2,4,7,11,13,16-hexaoxa-3λ6-thia-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 155476613
(1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 129202883

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(N)ncnc21.
What is the InChIKey of (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?
The InChIKey is AKJJTMOTMKBURB-JWQMXRISSA-N. The full InChI is InChI=1S/C20H23FN10O11P2/c21-9-13-8(40-19(9)30-5-28-10-15(22)24-3-26-17(10)30)2-38-44(35,36)42-14-12(32)7(1-37-43(33,34)41-13)39-20(14)31-6-29-11-16(23)25-4-27-18(11)31/h3-9,12-14,19-20,32H,1-2H2,(H,33,34)(H,35,36)(H2,22,24,26)(H2,23,25,27)/t7-,8-,9-,12-,13-,14-,19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 660.41 g/mol, XLogP of -0.66, 2 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126567574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).