2-[(1R,2S,3R,4R,5S)-4-(7-amino-5-chloroimidazo[4,5-b]pyridin-3-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethylphosphonic acid

C14H18ClN4O5P — CID 46871831

IUPAC2-[(1R,2S,3R,4R,5S)-4-(7-amino-5-chloroimidazo[4,5-b]pyridin-3-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethylphosphonic acid
SMILESNc1cc(Cl)nc2c1ncn2[C@H]1[C@@H](O)[C@@H](O)[C@@]2(CCP(=O)(O)O)C[C@H]12
InChIInChI=1S/C14H18ClN4O5P/c15-8-3-7(16)9-13(18-8)19(5-17-9)10-6-4-14(6,12(21)11(10)20)1-2-25(22,23)24/h3,5-6,10-12,20-21H,1-2,4H2,(H2,16,18)(H2,22,23,24)/t6-,10-,11-,12-,14+/m1/s1
InChIKeyWRXCRLVOYQWDKZ-XKJVBJDYSA-N
MW388.75 g/mol
LogP0.52
Rot. Bonds4

About 2-[(1R,2S,3R,4R,5S)-4-(7-amino-5-chloroimidazo[4,5-b]pyridin-3-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethylphosphonic acid

2-[(1R,2S,3R,4R,5S)-4-(7-amino-5-chloroimidazo[4,5-b]pyridin-3-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethylphosphonic acid (PubChem CID 46871831) has the molecular formula C14H18ClN4O5P and a molecular weight of 388.75 g/mol. Its IUPAC name is 2-[(1R,2S,3R,4R,5S)-4-(7-amino-5-chloroimidazo[4,5-b]pyridin-3-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(1R,2S,3R,4R,5S)-4-(7-amino-5-chloroimidazo[4,5-b]pyridin-3-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethylphosphonic acid
PubChem CID46871831
Molecular FormulaC14H18ClN4O5P
Molecular Weight388.75 g/mol
Exact Mass388.07
IUPAC Name2-[(1R,2S,3R,4R,5S)-4-(7-amino-5-chloroimidazo[4,5-b]pyridin-3-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethylphosphonic acid
SMILESNc1cc(Cl)nc2c1ncn2[C@H]1[C@@H](O)[C@@H](O)[C@@]2(CCP(=O)(O)O)C[C@H]12
InChIInChI=1S/C14H18ClN4O5P/c15-8-3-7(16)9-13(18-8)19(5-17-9)10-6-4-14(6,12(21)11(10)20)1-2-25(22,23)24/h3,5-6,10-12,20-21H,1-2,4H2,(H2,16,18)(H2,22,23,24)/t6-,10-,11-,12-,14+/m1/s1
InChIKeyWRXCRLVOYQWDKZ-XKJVBJDYSA-N
XLogP0.52
TPSA154.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.75
LogP ≤ 50.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methylphosphonic acid
CID 46229287
(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol
CID 121403225
[(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
(1S,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-[2-[ethoxy(methyl)phosphoryl]ethyl]bicyclo[3.1.0]hexane-2,3-diol
CID 149263677
(1R,2S,3R,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 170440050
(1S,2S,3S,4S,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(phosphorosooxymethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 87384275
[(1S,2R,3S,4R,5R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
CID 135598563
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);bis((1R,2R,3S,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol);methane
CID 167690734
(1R,2R,3S,4R,5S)-4-[5-chloro-7-(2-hydroxyethylamino)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 170795482
[[(1S,5R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 73348763
(1S,2R,3S,4R,5S)-4-[5-chloro-7-(ethylamino)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide
CID 162735444
(1R,2R,3S,4R,5S)-4-(6-amino-2-chloropurin-9-yl)-1-(diethoxyphosphinothioylsulfanylmethyl)bicyclo[3.1.0]hexane-2,3-diol
CID 88568703

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R,4R,5S)-4-(7-amino-5-chloroimidazo[4,5-b]pyridin-3-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethylphosphonic acid?
The IUPAC name of 2-[(1R,2S,3R,4R,5S)-4-(7-amino-5-chloroimidazo[4,5-b]pyridin-3-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethylphosphonic acid (CID 46871831) is 2-[(1R,2S,3R,4R,5S)-4-(7-amino-5-chloroimidazo[4,5-b]pyridin-3-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethylphosphonic acid.
What is the SMILES notation for 2-[(1R,2S,3R,4R,5S)-4-(7-amino-5-chloroimidazo[4,5-b]pyridin-3-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethylphosphonic acid?
The canonical SMILES for 2-[(1R,2S,3R,4R,5S)-4-(7-amino-5-chloroimidazo[4,5-b]pyridin-3-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethylphosphonic acid is Nc1cc(Cl)nc2c1ncn2[C@H]1[C@@H](O)[C@@H](O)[C@@]2(CCP(=O)(O)O)C[C@H]12.
What is the InChIKey of 2-[(1R,2S,3R,4R,5S)-4-(7-amino-5-chloroimidazo[4,5-b]pyridin-3-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethylphosphonic acid?
The InChIKey is WRXCRLVOYQWDKZ-XKJVBJDYSA-N. The full InChI is InChI=1S/C14H18ClN4O5P/c15-8-3-7(16)9-13(18-8)19(5-17-9)10-6-4-14(6,12(21)11(10)20)1-2-25(22,23)24/h3,5-6,10-12,20-21H,1-2,4H2,(H2,16,18)(H2,22,23,24)/t6-,10-,11-,12-,14+/m1/s1.
What are the key properties of 2-[(1R,2S,3R,4R,5S)-4-(7-amino-5-chloroimidazo[4,5-b]pyridin-3-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethylphosphonic acid?
2-[(1R,2S,3R,4R,5S)-4-(7-amino-5-chloroimidazo[4,5-b]pyridin-3-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethylphosphonic acid has a molecular weight of 388.75 g/mol, XLogP of 0.52, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R,4R,5S)-4-(7-amino-5-chloroimidazo[4,5-b]pyridin-3-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethylphosphonic acid is sourced from PubChem (CID 46871831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).