(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

C20H23FN10O9P2S — CID 129202950

IUPAC(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
SMILESNc1ncnc2c1ncn2C1OC2CO[P@@](S)OC3C(O)C(COP(=O)(O)OC2C1F)OC3n1cnc2c(N)ncnc21
InChIInChI=1S/C20H23FN10O9P2S/c21-9-13-8(38-19(9)30-5-28-10-15(22)24-3-26-17(10)30)1-35-41(43)39-14-12(32)7(2-36-42(33,34)40-13)37-20(14)31-6-29-11-16(23)25-4-27-18(11)31/h3-9,12-14,19-20,32,43H,1-2H2,(H,33,34)(H2,22,24,26)(H2,23,25,27)/t7?,8?,9?,12?,13?,14?,19?,20?,41-/m1/s1
InChIKeyFJSOVOVYFOVBJJ-USRXPGSLSA-N
MW660.48 g/mol
LogP0.40
Rot. Bonds2

About (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

(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 (PubChem CID 129202950) has the molecular formula C20H23FN10O9P2S and a molecular weight of 660.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129202950
Molecular FormulaC20H23FN10O9P2S
Molecular Weight660.48 g/mol
Exact Mass660.08
IUPAC Name(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
SMILESNc1ncnc2c1ncn2C1OC2CO[P@@](S)OC3C(O)C(COP(=O)(O)OC2C1F)OC3n1cnc2c(N)ncnc21
InChIInChI=1S/C20H23FN10O9P2S/c21-9-13-8(38-19(9)30-5-28-10-15(22)24-3-26-17(10)30)1-35-41(43)39-14-12(32)7(2-36-42(33,34)40-13)37-20(14)31-6-29-11-16(23)25-4-27-18(11)31/h3-9,12-14,19-20,32,43H,1-2H2,(H,33,34)(H2,22,24,26)(H2,23,25,27)/t7?,8?,9?,12?,13?,14?,19?,20?,41-/m1/s1
InChIKeyFJSOVOVYFOVBJJ-USRXPGSLSA-N
XLogP0.40
TPSA252.15 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.48
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
CID 174118205
CID 174118205
(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
(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
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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1ncnc2c1ncn2C1OC2CO[P@@](S)OC3C(O)C(COP(=O)(O)OC2C1F)OC3n1cnc2c(N)ncnc21.
What is the InChIKey of (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?
The InChIKey is FJSOVOVYFOVBJJ-USRXPGSLSA-N. The full InChI is InChI=1S/C20H23FN10O9P2S/c21-9-13-8(38-19(9)30-5-28-10-15(22)24-3-26-17(10)30)1-35-41(43)39-14-12(32)7(2-36-42(33,34)40-13)37-20(14)31-6-29-11-16(23)25-4-27-18(11)31/h3-9,12-14,19-20,32,43H,1-2H2,(H,33,34)(H2,22,24,26)(H2,23,25,27)/t7?,8?,9?,12?,13?,14?,19?,20?,41-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 660.48 g/mol, XLogP of 0.40, 2 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129202950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).