2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12-hydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-18-(2,2,2-trifluoroethoxy)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one

C22H30F3N7O10P2S2 — CID 166637209

IUPAC2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12-hydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-18-(2,2,2-trifluoroethoxy)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one
SMILESNC1NC(=O)C2N=CN([C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5C[C@H](Oc6ccncn6)C[C@@H]5COP(=O)(S)O[C@@H]3[C@@H]4OCC(F)(F)F)C2N1
InChIInChI=1S/C22H30F3N7O10P2S2/c23-22(24,25)7-36-16-13-6-38-43(34,45)41-12-4-11(39-14-1-2-27-8-28-14)3-10(12)5-37-44(35,46)42-17(16)20(40-13)32-9-29-15-18(32)30-21(26)31-19(15)33/h1-2,8-13,15-18,20-21,30H,3-7,26H2,(H,31,33)(H,34,45)(H,35,46)/t10-,11-,12+,13-,15?,16-,17-,18?,20-,21?,43?,44?/m1/s1
InChIKeyCZUDVKGZJKMSDK-SEGOXIQWSA-N
MW735.60 g/mol
LogP0.38
Rot. Bonds5

About 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12-hydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-18-(2,2,2-trifluoroethoxy)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one

2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12-hydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-18-(2,2,2-trifluoroethoxy)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one (PubChem CID 166637209) has the molecular formula C22H30F3N7O10P2S2 and a molecular weight of 735.60 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12-hydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-18-(2,2,2-trifluoroethoxy)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12-hydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-18-(2,2,2-trifluoroethoxy)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one
PubChem CID166637209
Molecular FormulaC22H30F3N7O10P2S2
Molecular Weight735.60 g/mol
Exact Mass735.09
IUPAC Name2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12-hydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-18-(2,2,2-trifluoroethoxy)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one
SMILESNC1NC(=O)C2N=CN([C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5C[C@H](Oc6ccncn6)C[C@@H]5COP(=O)(S)O[C@@H]3[C@@H]4OCC(F)(F)F)C2N1
InChIInChI=1S/C22H30F3N7O10P2S2/c23-22(24,25)7-36-16-13-6-38-43(34,45)41-12-4-11(39-14-1-2-27-8-28-14)3-10(12)5-37-44(35,46)42-17(16)20(40-13)32-9-29-15-18(32)30-21(26)31-19(15)33/h1-2,8-13,15-18,20-21,30H,3-7,26H2,(H,31,33)(H,34,45)(H,35,46)/t10-,11-,12+,13-,15?,16-,17-,18?,20-,21?,43?,44?/m1/s1
InChIKeyCZUDVKGZJKMSDK-SEGOXIQWSA-N
XLogP0.38
TPSA210.44 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.60
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12-hydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-18-(2,2,2-trifluoroethoxy)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12-hydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-18-(2,2,2-trifluoroethoxy)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12-hydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-18-(2,2,2-trifluoroethoxy)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one (CID 166637209) is 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12-hydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-18-(2,2,2-trifluoroethoxy)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12-hydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-18-(2,2,2-trifluoroethoxy)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12-hydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-18-(2,2,2-trifluoroethoxy)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one is NC1NC(=O)C2N=CN([C@@H]3O[C@@H]4COP(O)(=S)O[C@H]5C[C@H](Oc6ccncn6)C[C@@H]5COP(=O)(S)O[C@@H]3[C@@H]4OCC(F)(F)F)C2N1.
What is the InChIKey of 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12-hydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-18-(2,2,2-trifluoroethoxy)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?
The InChIKey is CZUDVKGZJKMSDK-SEGOXIQWSA-N. The full InChI is InChI=1S/C22H30F3N7O10P2S2/c23-22(24,25)7-36-16-13-6-38-43(34,45)41-12-4-11(39-14-1-2-27-8-28-14)3-10(12)5-37-44(35,46)42-17(16)20(40-13)32-9-29-15-18(32)30-21(26)31-19(15)33/h1-2,8-13,15-18,20-21,30H,3-7,26H2,(H,31,33)(H,34,45)(H,35,46)/t10-,11-,12+,13-,15?,16-,17-,18?,20-,21?,43?,44?/m1/s1.
What are the key properties of 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12-hydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-18-(2,2,2-trifluoroethoxy)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one?
2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12-hydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-18-(2,2,2-trifluoroethoxy)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one has a molecular weight of 735.60 g/mol, XLogP of 0.38, 5 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-12-hydroxy-3-oxo-8-pyrimidin-4-yloxy-3-sulfanyl-12-sulfanylidene-18-(2,2,2-trifluoroethoxy)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3,4,5-tetrahydro-1H-purin-6-one is sourced from PubChem (CID 166637209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).