[[(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

C18H27ClN4O9P2 — CID 139481662

IUPAC[[(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
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1CO[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H27ClN4O9P2/c19-13-5-12-14(17(22-13)21-11-3-1-2-4-11)20-8-23(12)18-16(25)15(24)10(6-31-18)7-32-34(29,30)9-33(26,27)28/h5,8,10-11,15-16,18,24-25H,1-4,6-7,9H2,(H,21,22)(H,29,30)(H2,26,27,28)/t10-,15-,16-,18-/m1/s1
InChIKeyIVENBTSNOLWJGZ-DUBJGWMJSA-N
MW540.83 g/mol
LogP1.64
Rot. Bonds8

About [[(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

[[(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 (PubChem CID 139481662) has the molecular formula C18H27ClN4O9P2 and a molecular weight of 540.83 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID139481662
Molecular FormulaC18H27ClN4O9P2
Molecular Weight540.83 g/mol
Exact Mass540.09
IUPAC Name[[(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
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1CO[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H27ClN4O9P2/c19-13-5-12-14(17(22-13)21-11-3-1-2-4-11)20-8-23(12)18-16(25)15(24)10(6-31-18)7-32-34(29,30)9-33(26,27)28/h5,8,10-11,15-16,18,24-25H,1-4,6-7,9H2,(H,21,22)(H,29,30)(H2,26,27,28)/t10-,15-,16-,18-/m1/s1
InChIKeyIVENBTSNOLWJGZ-DUBJGWMJSA-N
XLogP1.64
TPSA196.49 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 51.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[(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 with MolForge

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Related Compounds

CID 149475835
CID 149475835
[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155657003
[[(2R,3R,4S,5R)-5-[2-chloro-6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206140
[[(2R,3R,5R)-5-[6-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 153461307
[2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 157258045
[[(2R,3S,4R,5R)-5-[[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 167191354
[[(3R,4S,5R)-5-[6-(cyclopentylamino)-2-[hydroxy(oxan-4-yl)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155463633
[[(2R,5R)-5-[2-chloro-6-(1,4-diazabicyclo[2.2.2]octan-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 174176615
[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
[[(2R,3R,5R)-5-[6-(8-azaspiro[4.5]decan-8-yl)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 153461342
[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid
CID 147817158
[[(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

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is O=P(O)(O)CP(=O)(O)OC[C@H]1CO[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(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?
The InChIKey is IVENBTSNOLWJGZ-DUBJGWMJSA-N. The full InChI is InChI=1S/C18H27ClN4O9P2/c19-13-5-12-14(17(22-13)21-11-3-1-2-4-11)20-8-23(12)18-16(25)15(24)10(6-31-18)7-32-34(29,30)9-33(26,27)28/h5,8,10-11,15-16,18,24-25H,1-4,6-7,9H2,(H,21,22)(H,29,30)(H2,26,27,28)/t10-,15-,16-,18-/m1/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 540.83 g/mol, XLogP of 1.64, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 139481662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).