(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

C20H23FN10O11P2 — CID 157196811

IUPAC(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
SMILESNc1ncnc2c1ncn2[C@H]1O[C@H]2COP(=O)(O)O[C@H]3[C@@H](F)[C@H](COP(=O)(O)O[C@@H]2[C@@H]1O)O[C@@H]3n1cnc2c(N)ncnc21
InChIInChI=1S/C20H23FN10O11P2/c21-9-7-1-37-43(33,34)41-13-8(40-19(12(13)32)30-5-28-10-15(22)24-3-26-17(10)30)2-38-44(35,36)42-14(9)20(39-7)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-/m0/s1
InChIKeyFPCRVLMVUGVKTG-FMASTMSQSA-N
MW660.41 g/mol
LogP-0.66
Rot. Bonds2

About (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

(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 (PubChem CID 157196811) has the molecular formula C20H23FN10O11P2 and a molecular weight of 660.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157196811
Molecular FormulaC20H23FN10O11P2
Molecular Weight660.41 g/mol
Exact Mass660.10
IUPAC Name(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
SMILESNc1ncnc2c1ncn2[C@H]1O[C@H]2COP(=O)(O)O[C@H]3[C@@H](F)[C@H](COP(=O)(O)O[C@@H]2[C@@H]1O)O[C@@H]3n1cnc2c(N)ncnc21
InChIInChI=1S/C20H23FN10O11P2/c21-9-7-1-37-43(33,34)41-13-8(40-19(12(13)32)30-5-28-10-15(22)24-3-26-17(10)30)2-38-44(35,36)42-14(9)20(39-7)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-/m0/s1
InChIKeyFPCRVLMVUGVKTG-FMASTMSQSA-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,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 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

(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
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,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
(1S,6R,8R,9R,10S,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 163847690
CID 174118205
CID 174118205
(1S,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-17-(6-methylpurin-9-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-9-ol
CID 158276975
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
9-[(1R,9R,10S,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-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 137167660
9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one
CID 162671250
(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
8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 146352154
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-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 136969326

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1ncnc2c1ncn2[C@H]1O[C@H]2COP(=O)(O)O[C@H]3[C@@H](F)[C@H](COP(=O)(O)O[C@@H]2[C@@H]1O)O[C@@H]3n1cnc2c(N)ncnc21.
What is the InChIKey of (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?
The InChIKey is FPCRVLMVUGVKTG-FMASTMSQSA-N. The full InChI is InChI=1S/C20H23FN10O11P2/c21-9-7-1-37-43(33,34)41-13-8(40-19(12(13)32)30-5-28-10-15(22)24-3-26-17(10)30)2-38-44(35,36)42-14(9)20(39-7)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-/m0/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 157196811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).