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

C20H20F2N10O10P2-2 — CID 162453915

IUPAC9-[(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
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]1F)O[C@H]3n1cnc2c(N)ncnc21
InChIInChI=1S/C20H22F2N10O10P2/c21-9-7-1-37-43(33,34)41-13-8(40-19(10(13)22)31-5-29-11-15(23)25-3-27-17(11)31)2-38-44(35,36)42-14(9)20(39-7)32-6-30-12-16(24)26-4-28-18(12)32/h3-10,13-14,19-20H,1-2H2,(H,33,34)(H,35,36)(H2,23,25,27)(H2,24,26,28)/p-2/t7-,8-,9-,10-,13-,14-,19-,20-/m1/s1
InChIKeyDEXUTACWVALBDW-QPMBAPTHSA-L
MW660.38 g/mol
LogP-0.94
Rot. Bonds2

About 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

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 (PubChem CID 162453915) has the molecular formula C20H20F2N10O10P2-2 and a molecular weight of 660.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID162453915
Molecular FormulaC20H20F2N10O10P2-2
Molecular Weight660.38 g/mol
Exact Mass660.08
IUPAC Name9-[(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
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]1F)O[C@H]3n1cnc2c(N)ncnc21
InChIInChI=1S/C20H22F2N10O10P2/c21-9-7-1-37-43(33,34)41-13-8(40-19(10(13)22)31-5-29-11-15(23)25-3-27-17(11)31)2-38-44(35,36)42-14(9)20(39-7)32-6-30-12-16(24)26-4-28-18(12)32/h3-10,13-14,19-20H,1-2H2,(H,33,34)(H,35,36)(H2,23,25,27)(H2,24,26,28)/p-2/t7-,8-,9-,10-,13-,14-,19-,20-/m1/s1
InChIKeyDEXUTACWVALBDW-QPMBAPTHSA-L
XLogP-0.94
TPSA274.88 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.38
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

CID 174118205
CID 174118205
CID 155627843
CID 155627843
CID 162474860
CID 162474860
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-dimethoxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
CID 102110783
(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
(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-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-oxido-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 155762519
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
9-[(1S,6R,8R,9S,14R,16R,17R,18R)-16-(6-aminopurin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-11-sulfanylidene-3-sulfido-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]purin-6-amine
CID 159236606
diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-9-methoxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione
CID 159633719
1-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione
CID 158131030
azanium;1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione;azane
CID 163837272

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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]1F)O[C@H]3n1cnc2c(N)ncnc21.
What is the InChIKey of 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?
The InChIKey is DEXUTACWVALBDW-QPMBAPTHSA-L. The full InChI is InChI=1S/C20H22F2N10O10P2/c21-9-7-1-37-43(33,34)41-13-8(40-19(10(13)22)31-5-29-11-15(23)25-3-27-17(11)31)2-38-44(35,36)42-14(9)20(39-7)32-6-30-12-16(24)26-4-28-18(12)32/h3-10,13-14,19-20H,1-2H2,(H,33,34)(H,35,36)(H2,23,25,27)(H2,24,26,28)/p-2/t7-,8-,9-,10-,13-,14-,19-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 660.38 g/mol, XLogP of -0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162453915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).