[(1S,2S,4S,5S)-4-(6-chloro-2-iodopurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate

C12H14ClIN4O8P2 — CID 11455839

IUPAC[(1S,2S,4S,5S)-4-(6-chloro-2-iodopurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@]12C[C@@H]1[C@@H](n1cnc3c(Cl)nc(I)nc31)C[C@@H]2OP(=O)(O)O
InChIInChI=1S/C12H14ClIN4O8P2/c13-9-8-10(17-11(14)16-9)18(4-15-8)6-1-7(26-28(22,23)24)12(2-5(6)12)3-25-27(19,20)21/h4-7H,1-3H2,(H2,19,20,21)(H2,22,23,24)/t5-,6+,7+,12-/m1/s1
InChIKeyGLHPPJBPXJKOQH-LMDRRUJSSA-N
MW566.57 g/mol
LogP1.62
Rot. Bonds6

About [(1S,2S,4S,5S)-4-(6-chloro-2-iodopurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate

[(1S,2S,4S,5S)-4-(6-chloro-2-iodopurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate (PubChem CID 11455839) has the molecular formula C12H14ClIN4O8P2 and a molecular weight of 566.57 g/mol. Its IUPAC name is [(1S,2S,4S,5S)-4-(6-chloro-2-iodopurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1S,2S,4S,5S)-4-(6-chloro-2-iodopurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
PubChem CID11455839
Molecular FormulaC12H14ClIN4O8P2
Molecular Weight566.57 g/mol
Exact Mass565.90
IUPAC Name[(1S,2S,4S,5S)-4-(6-chloro-2-iodopurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@]12C[C@@H]1[C@@H](n1cnc3c(Cl)nc(I)nc31)C[C@@H]2OP(=O)(O)O
InChIInChI=1S/C12H14ClIN4O8P2/c13-9-8-10(17-11(14)16-9)18(4-15-8)6-1-7(26-28(22,23)24)12(2-5(6)12)3-25-27(19,20)21/h4-7H,1-3H2,(H2,19,20,21)(H2,22,23,24)/t5-,6+,7+,12-/m1/s1
InChIKeyGLHPPJBPXJKOQH-LMDRRUJSSA-N
XLogP1.62
TPSA177.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
[(2S,4S,5S)-4-[6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 58758365
[(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 11465497
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
[(1R,2S,4R,5S)-4-[6-(methylamino)-2-phenylpurin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 16737932
[(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate
CID 11092692
[(1R,2S,4R,5S)-2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-[6-chloro-2-(2-trimethylsilylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methyl ditert-butyl phosphate
CID 16734989
6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine
CID 11202340
[(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
[(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
[(1R,2R,3S,4R,5S)-4-(6-amino-2-iodopurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid
CID 88568698
bis([(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate);(1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(2R,3S,5R)-2-(hydroxymethyl)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolan-3-ol;[(2R,3S,5R)-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate;[(1R,2S,4S,5S)-4-[2-methyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 157254804

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S)-4-(6-chloro-2-iodopurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
The IUPAC name of [(1S,2S,4S,5S)-4-(6-chloro-2-iodopurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate (CID 11455839) is [(1S,2S,4S,5S)-4-(6-chloro-2-iodopurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1S,2S,4S,5S)-4-(6-chloro-2-iodopurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1S,2S,4S,5S)-4-(6-chloro-2-iodopurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@]12C[C@@H]1[C@@H](n1cnc3c(Cl)nc(I)nc31)C[C@@H]2OP(=O)(O)O.
What is the InChIKey of [(1S,2S,4S,5S)-4-(6-chloro-2-iodopurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
The InChIKey is GLHPPJBPXJKOQH-LMDRRUJSSA-N. The full InChI is InChI=1S/C12H14ClIN4O8P2/c13-9-8-10(17-11(14)16-9)18(4-15-8)6-1-7(26-28(22,23)24)12(2-5(6)12)3-25-27(19,20)21/h4-7H,1-3H2,(H2,19,20,21)(H2,22,23,24)/t5-,6+,7+,12-/m1/s1.
What are the key properties of [(1S,2S,4S,5S)-4-(6-chloro-2-iodopurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
[(1S,2S,4S,5S)-4-(6-chloro-2-iodopurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate has a molecular weight of 566.57 g/mol, XLogP of 1.62, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5S)-4-(6-chloro-2-iodopurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate is sourced from PubChem (CID 11455839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).