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

C21H25FN11O11PS — CID 155762484

IUPAC2-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
SMILESNc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(CNS(=O)(=O)OC2C3CO)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1
InChIInChI=1S/C21H25FN11O11PS/c22-10-14-8(41-19(10)32-5-27-11-15(23)25-4-26-16(11)32)1-29-46(38,39)44-13-7(2-34)9(3-40-45(36,37)43-14)42-20(13)33-6-28-12-17(33)30-21(24)31-18(12)35/h4-10,13-14,19-20,29,34H,1-3H2,(H,36,37)(H2,23,25,26)(H3,24,30,31,35)
InChIKeyKFMWUYXYARUSGS-UHFFFAOYSA-N
MW689.54 g/mol
LogP-2.40
Rot. Bonds3

About 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

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 (PubChem CID 155762484) has the molecular formula C21H25FN11O11PS and a molecular weight of 689.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID155762484
Molecular FormulaC21H25FN11O11PS
Molecular Weight689.54 g/mol
Exact Mass689.12
IUPAC Name2-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
SMILESNc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(CNS(=O)(=O)OC2C3CO)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1
InChIInChI=1S/C21H25FN11O11PS/c22-10-14-8(41-19(10)32-5-27-11-15(23)25-4-26-16(11)32)1-29-46(38,39)44-13-7(2-34)9(3-40-45(36,37)43-14)42-20(13)33-6-28-12-17(33)30-21(24)31-18(12)35/h4-10,13-14,19-20,29,34H,1-3H2,(H,36,37)(H2,23,25,26)(H3,24,30,31,35)
InChIKeyKFMWUYXYARUSGS-UHFFFAOYSA-N
XLogP-2.40
TPSA309.06 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.54
LogP ≤ 5-2.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
9-[8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-(hydroxymethyl)-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one
CID 157454887
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
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
2-amino-9-[(1S,6R,8R,9R,10R,15R,18R)-18-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 171588376
2-amino-9-[(1R,6R,8R,9S,10R,15S,17R)-8-(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-17-yl]-1H-purin-6-one
CID 137102518
2-amino-9-[(1S,6R,8R,9R,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17-fluoro-3,11,18-trihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
CID 140895720
2-amino-9-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 140829526
[(12S)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide
CID 162080254
2-amino-9-[8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-methoxy-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 155476606
2-amino-9-[8-(6-aminopurin-9-yl)-9,18-difluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 146214523
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc2c(ncn2C2OC3COP(=O)(O)OC4C(CNS(=O)(=O)OC2C3CO)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is KFMWUYXYARUSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN11O11PS/c22-10-14-8(41-19(10)32-5-27-11-15(23)25-4-26-16(11)32)1-29-46(38,39)44-13-7(2-34)9(3-40-45(36,37)43-14)42-20(13)33-6-28-12-17(33)30-21(24)31-18(12)35/h4-10,13-14,19-20,29,34H,1-3H2,(H,36,37)(H2,23,25,26)(H3,24,30,31,35).
What are the key properties of 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?
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 has a molecular weight of 689.54 g/mol, XLogP of -2.40, 3 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155762484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).