[(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate

C15H19ClN5O6P — CID 11092692

IUPAC[(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate
SMILESCNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](OC(C)=O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIInChI=1S/C15H19ClN5O6P/c1-7(22)27-10-3-9(8-4-15(8,10)5-26-28(23,24)25)21-6-18-11-12(17-2)19-14(16)20-13(11)21/h6,8-10H,3-5H2,1-2H3,(H,17,19,20)(H2,23,24,25)/t8-,9+,10+,15+/m1/s1
InChIKeyQIHFSNBMUUILFV-HTQGBYLWSA-N
MW431.77 g/mol
LogP1.51
Rot. Bonds6

About [(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate

[(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate (PubChem CID 11092692) has the molecular formula C15H19ClN5O6P and a molecular weight of 431.77 g/mol. Its IUPAC name is [(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate
PubChem CID11092692
Molecular FormulaC15H19ClN5O6P
Molecular Weight431.77 g/mol
Exact Mass431.08
IUPAC Name[(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate
SMILESCNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](OC(C)=O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIInChI=1S/C15H19ClN5O6P/c1-7(22)27-10-3-9(8-4-15(8,10)5-26-28(23,24)25)21-6-18-11-12(17-2)19-14(16)20-13(11)21/h6,8-10H,3-5H2,1-2H3,(H,17,19,20)(H2,23,24,25)/t8-,9+,10+,15+/m1/s1
InChIKeyQIHFSNBMUUILFV-HTQGBYLWSA-N
XLogP1.51
TPSA148.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.77
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,4S)-4-[2-chloro-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 10344622
azane;[(1R,2S,4R,5S)-4-[2-cyano-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 16738308
[(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 58758365
[(1R,2S,4R,5S)-4-[6-(methylamino)-2-phenylpurin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 16737932
[(1S,2S,4S,5S)-4-(6-chloro-2-iodopurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 11455839
[(1S,2S,4S,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[2-fluoro-6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate
CID 11285370
[(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 11465497
[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46222220
[(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-(methylamino)-2-phenylpurin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate
CID 16734991
[4-[2-(4-methoxy-4-oxobut-1-ynyl)-6-(methylamino)purin-9-yl]-2-phosphono-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid
CID 87667874
[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46222214
[[(1R,2R,3S,4R,5S)-2,3-dihydroxy-4-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(1R,2R,3S,4R,5S)-2,3-dihydroxy-4-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate;[(1R,2R,3S,4R,5S)-2,3-dihydroxy-4-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate;[[(1R,2R,3S,4R,5S)-2,3-dihydroxy-4-[2-methyl-6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(1R,2R,3S,4R,5S)-2,3-dihydroxy-4-[2-methyl-6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate;(1R,2R,3S,4R,5S)-1-(hydroxymethyl)-4-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 160717891

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate?
The IUPAC name of [(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate (CID 11092692) is [(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate.
What is the SMILES notation for [(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate?
The canonical SMILES for [(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate is CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](OC(C)=O)[C@]2(COP(=O)(O)O)C[C@H]12.
What is the InChIKey of [(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate?
The InChIKey is QIHFSNBMUUILFV-HTQGBYLWSA-N. The full InChI is InChI=1S/C15H19ClN5O6P/c1-7(22)27-10-3-9(8-4-15(8,10)5-26-28(23,24)25)21-6-18-11-12(17-2)19-14(16)20-13(11)21/h6,8-10H,3-5H2,1-2H3,(H,17,19,20)(H2,23,24,25)/t8-,9+,10+,15+/m1/s1.
What are the key properties of [(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate?
[(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate has a molecular weight of 431.77 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate is sourced from PubChem (CID 11092692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).