CID 149475835

C18H26ClFN4O8P2Si — CID 149475835

IUPAC—
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1CO[C@@H](n2ncc3c(NC4CCCC4)cc(Cl)nc32)C([Si]F)[C@@H]1O
InChIInChI=1S/C18H26ClFN4O8P2Si/c19-14-5-13(22-11-3-1-2-4-11)12-6-21-24(17(12)23-14)18-16(35-20)15(25)10(7-31-18)8-32-34(29,30)9-33(26,27)28/h5-6,10-11,15-16,18,25H,1-4,7-9H2,(H,22,23)(H,29,30)(H2,26,27,28)/t10-,15-,16?,18-/m1/s1
InChIKeyVEAOIMGWMPJMDY-GLLYIPLTSA-N
MW570.91 g/mol
LogP2.66
Rot. Bonds9

About CID 149475835

CID 149475835 (PubChem CID 149475835) has the molecular formula C18H26ClFN4O8P2Si and a molecular weight of 570.91 g/mol.

Molecular Properties

Compound NameCID 149475835
PubChem CID149475835
Molecular FormulaC18H26ClFN4O8P2Si
Molecular Weight570.91 g/mol
Exact Mass570.07
IUPAC Name—
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1CO[C@@H](n2ncc3c(NC4CCCC4)cc(Cl)nc32)C([Si]F)[C@@H]1O
InChIInChI=1S/C18H26ClFN4O8P2Si/c19-14-5-13(22-11-3-1-2-4-11)12-6-21-24(17(12)23-14)18-16(35-20)15(25)10(7-31-18)8-32-34(29,30)9-33(26,27)28/h5-6,10-11,15-16,18,25H,1-4,7-9H2,(H,22,23)(H,29,30)(H2,26,27,28)/t10-,15-,16?,18-/m1/s1
InChIKeyVEAOIMGWMPJMDY-GLLYIPLTSA-N
XLogP2.66
TPSA176.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.91
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[[(3R,4R,5R,6R)-6-[6-chloro-4-(cyclopentylamino)imidazo[4,5-c]pyridin-1-yl]-4,5-dihydroxyoxan-3-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 139481662
[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid
CID 147968987
[[(2R,3R,4S,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 139571718
[[(2R,3R,5R)-5-[6-chloro-4-[[(1R)-1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 164776433
[[(2R,3R,5R)-5-[6-chloro-4-[[(1S)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 164776425
[[5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146681259
[[(2Z,3R,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444326
[[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155444410
[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]methylphosphonic acid
CID 153359109
[[(2S,3S,4R)-3-azido-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 174229345
[[(2R,3R,5R)-5-[4-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-6-methylpyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 164776422
[(2S,3S,4R,5R)-5-[4-(cyclopentylamino)-6-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
CID 153359106

Frequently Asked Questions

What is the IUPAC name of CID 149475835?
The IUPAC name of CID 149475835 (CID 149475835) is not available.
What is the SMILES notation for CID 149475835?
The canonical SMILES for CID 149475835 is O=P(O)(O)CP(=O)(O)OC[C@H]1CO[C@@H](n2ncc3c(NC4CCCC4)cc(Cl)nc32)C([Si]F)[C@@H]1O.
What is the InChIKey of CID 149475835?
The InChIKey is VEAOIMGWMPJMDY-GLLYIPLTSA-N. The full InChI is InChI=1S/C18H26ClFN4O8P2Si/c19-14-5-13(22-11-3-1-2-4-11)12-6-21-24(17(12)23-14)18-16(35-20)15(25)10(7-31-18)8-32-34(29,30)9-33(26,27)28/h5-6,10-11,15-16,18,25H,1-4,7-9H2,(H,22,23)(H,29,30)(H2,26,27,28)/t10-,15-,16?,18-/m1/s1.
What are the key properties of CID 149475835?
CID 149475835 has a molecular weight of 570.91 g/mol, XLogP of 2.66, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149475835 is sourced from PubChem (CID 149475835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).