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

C13H18ClN5O8P2 — CID 10344622

IUPAC[(1R,2S,4S)-4-[2-chloro-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
SMILESCNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)CC12
InChIInChI=1S/C13H18ClN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6?,7-,8-,13-/m0/s1
InChIKeyNDCFGYFBDZLTJB-MBDSQHPFSA-N
MW469.72 g/mol
LogP1.06
Rot. Bonds7

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

[(1R,2S,4S)-4-[2-chloro-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate (PubChem CID 10344622) has the molecular formula C13H18ClN5O8P2 and a molecular weight of 469.72 g/mol. Its IUPAC name is [(1R,2S,4S)-4-[2-chloro-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,2S,4S)-4-[2-chloro-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
PubChem CID10344622
Molecular FormulaC13H18ClN5O8P2
Molecular Weight469.72 g/mol
Exact Mass469.03
IUPAC Name[(1R,2S,4S)-4-[2-chloro-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
SMILESCNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)CC12
InChIInChI=1S/C13H18ClN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6?,7-,8-,13-/m0/s1
InChIKeyNDCFGYFBDZLTJB-MBDSQHPFSA-N
XLogP1.06
TPSA189.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.72
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] acetate
CID 11092692
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)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 11465497
[(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
[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46222220
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
[(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
[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46222214

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-4-[2-chloro-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,2S,4S)-4-[2-chloro-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate (CID 10344622) is [(1R,2S,4S)-4-[2-chloro-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,2S,4S)-4-[2-chloro-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,2S,4S)-4-[2-chloro-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate is CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)CC12.
What is the InChIKey of [(1R,2S,4S)-4-[2-chloro-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
The InChIKey is NDCFGYFBDZLTJB-MBDSQHPFSA-N. The full InChI is InChI=1S/C13H18ClN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6?,7-,8-,13-/m0/s1.
What are the key properties of [(1R,2S,4S)-4-[2-chloro-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?
[(1R,2S,4S)-4-[2-chloro-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate has a molecular weight of 469.72 g/mol, XLogP of 1.06, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-4-[2-chloro-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate is sourced from PubChem (CID 10344622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).