[(2R,3S,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid

C17H20ClN6O6P — CID 166644898

IUPAC[(2R,3S,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NCc4ccncc4)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C17H20ClN6O6P/c18-17-22-15(20-6-10-1-3-19-4-2-10)14-16(23-17)24(8-21-14)13-5-11(25)12(30-13)7-29-9-31(26,27)28/h1-4,8,11-13,25H,5-7,9H2,(H,20,22,23)(H2,26,27,28)/t11-,12+,13+/m0/s1
InChIKeyWTCZHYWNQIBZLJ-YNEHKIRRSA-N
MW470.81 g/mol
LogP1.29
Rot. Bonds8

About [(2R,3S,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 166644898) has the molecular formula C17H20ClN6O6P and a molecular weight of 470.81 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID166644898
Molecular FormulaC17H20ClN6O6P
Molecular Weight470.81 g/mol
Exact Mass470.09
IUPAC Name[(2R,3S,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NCc4ccncc4)nc(Cl)nc32)C[C@@H]1O
InChIInChI=1S/C17H20ClN6O6P/c18-17-22-15(20-6-10-1-3-19-4-2-10)14-16(23-17)24(8-21-14)13-5-11(25)12(30-13)7-29-9-31(26,27)28/h1-4,8,11-13,25H,5-7,9H2,(H,20,22,23)(H2,26,27,28)/t11-,12+,13+/m0/s1
InChIKeyWTCZHYWNQIBZLJ-YNEHKIRRSA-N
XLogP1.29
TPSA164.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.81
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 154988342
[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325458
[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146276554
[(2R,3R,5R)-5-(2,6-dichloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458205
3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid
CID 162667721
amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 169436551
[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 166644816
[(2R,3S,4R,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325452
[[(2R,3S,5R)-5-[7-(benzylamino)-5-chlorotriazolo[4,5-d]pyrimidin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146496675
[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-phosphonomethyl]phosphonic acid
CID 22875324
[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 158104359
[[5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146474576

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 166644898) is [(2R,3S,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid is O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NCc4ccncc4)nc(Cl)nc32)C[C@@H]1O.
What is the InChIKey of [(2R,3S,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is WTCZHYWNQIBZLJ-YNEHKIRRSA-N. The full InChI is InChI=1S/C17H20ClN6O6P/c18-17-22-15(20-6-10-1-3-19-4-2-10)14-16(23-17)24(8-21-14)13-5-11(25)12(30-13)7-29-9-31(26,27)28/h1-4,8,11-13,25H,5-7,9H2,(H,20,22,23)(H2,26,27,28)/t11-,12+,13+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 470.81 g/mol, XLogP of 1.29, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 166644898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).