9-[(1S,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine

C21H23F2N10O8P2S+ — CID 129102702

IUPAC9-[(1S,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
SMILESCS[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P+](=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O1)[C@@H]2F
InChIInChI=1S/C21H23F2N10O8P2S/c1-44-43(35)37-3-9-14(11(23)20(39-9)32-6-30-12-16(24)26-4-28-18(12)32)40-42(34)36-2-8-10(22)15(41-43)21(38-8)33-7-31-13-17(25)27-5-29-19(13)33/h4-11,14-15,20-21H,2-3H2,1H3,(H2,24,26,28)(H2,25,27,29)/q+1/t8-,9-,10-,11-,14-,15-,20-,21-,43-/m1/s1
InChIKeyPZJRZIGXLZACBH-OVOATHMASA-N
MW675.49 g/mol
LogP2.25
Rot. Bonds3

About 9-[(1S,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine

9-[(1S,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine (PubChem CID 129102702) has the molecular formula C21H23F2N10O8P2S+ and a molecular weight of 675.49 g/mol. Its IUPAC name is 9-[(1S,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(1S,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
PubChem CID129102702
Molecular FormulaC21H23F2N10O8P2S+
Molecular Weight675.49 g/mol
Exact Mass675.09
IUPAC Name9-[(1S,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
SMILESCS[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P+](=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O1)[C@@H]2F
InChIInChI=1S/C21H23F2N10O8P2S/c1-44-43(35)37-3-9-14(11(23)20(39-9)32-6-30-12-16(24)26-4-28-18(12)32)40-42(34)36-2-8-10(22)15(41-43)21(38-8)33-7-31-13-17(25)27-5-29-19(13)33/h4-11,14-15,20-21H,2-3H2,1H3,(H2,24,26,28)(H2,25,27,29)/q+1/t8-,9-,10-,11-,14-,15-,20-,21-,43-/m1/s1
InChIKeyPZJRZIGXLZACBH-OVOATHMASA-N
XLogP2.25
TPSA228.76 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.49
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 9-[(1S,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8,17-bis(6-aminopurin-9-yl)-18-fluoro-3-hydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-9-ol
CID 147741338
9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
CID 162453915
9-[7-(6-aminopurin-9-yl)-16,17-difluoro-3,10-dioxo-2,4,6,9,11,14-hexaoxa-3,10-diphosphoniatricyclo[11.2.1.15,8]heptadecan-15-yl]purin-6-amine
CID 163499603
CID 155627843
CID 155627843
CID 174118205
CID 174118205
2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 171612227
[(15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate
CID 129202892
(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
9-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methyl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
CID 162200569
2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3,12-diphosphoniatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 166729987
9-[(1S,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-oxo-12-sulfanylidene-2,4,7,11,14,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
CID 154951691
(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

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine?
The IUPAC name of 9-[(1S,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine (CID 129102702) is 9-[(1S,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine.
What is the SMILES notation for 9-[(1S,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine?
The canonical SMILES for 9-[(1S,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine is CS[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P+](=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O1)[C@@H]2F.
What is the InChIKey of 9-[(1S,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine?
The InChIKey is PZJRZIGXLZACBH-OVOATHMASA-N. The full InChI is InChI=1S/C21H23F2N10O8P2S/c1-44-43(35)37-3-9-14(11(23)20(39-9)32-6-30-12-16(24)26-4-28-18(12)32)40-42(34)36-2-8-10(22)15(41-43)21(38-8)33-7-31-13-17(25)27-5-29-19(13)33/h4-11,14-15,20-21H,2-3H2,1H3,(H2,24,26,28)(H2,25,27,29)/q+1/t8-,9-,10-,11-,14-,15-,20-,21-,43-/m1/s1.
What are the key properties of 9-[(1S,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine?
9-[(1S,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine has a molecular weight of 675.49 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,3R,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine is sourced from PubChem (CID 129102702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).