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

C17H20ClN6O7P — CID 153325458

IUPAC[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NCc4ccccn4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H20ClN6O7P/c18-17-22-14(20-5-9-3-1-2-4-19-9)11-15(23-17)24(7-21-11)16-13(26)12(25)10(31-16)6-30-8-32(27,28)29/h1-4,7,10,12-13,16,25-26H,5-6,8H2,(H,20,22,23)(H2,27,28,29)/t10-,12-,13-,16-/m1/s1
InChIKeyDRPRHELCKDVINK-XNIJJKJLSA-N
MW486.81 g/mol
LogP0.26
Rot. Bonds8

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

[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 153325458) has the molecular formula C17H20ClN6O7P and a molecular weight of 486.81 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID153325458
Molecular FormulaC17H20ClN6O7P
Molecular Weight486.81 g/mol
Exact Mass486.08
IUPAC Name[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NCc4ccccn4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H20ClN6O7P/c18-17-22-14(20-5-9-3-1-2-4-19-9)11-15(23-17)24(7-21-11)16-13(26)12(25)10(31-16)6-30-8-32(27,28)29/h1-4,7,10,12-13,16,25-26H,5-6,8H2,(H,20,22,23)(H2,27,28,29)/t10-,12-,13-,16-/m1/s1
InChIKeyDRPRHELCKDVINK-XNIJJKJLSA-N
XLogP0.26
TPSA184.97 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.81
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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
3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid
CID 162667721
[[5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146474576
[(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,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 154988330
[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 166644816
[(2R,3S,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 166644898
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 170721879
[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146276554
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid
CID 146472915
[(2R,3S,4R,5R)-5-[2-chloro-4-[[(1R)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146473022
(2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 87600096

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 153325458) is [(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NCc4ccccn4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is DRPRHELCKDVINK-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H20ClN6O7P/c18-17-22-14(20-5-9-3-1-2-4-19-9)11-15(23-17)24(7-21-11)16-13(26)12(25)10(31-16)6-30-8-32(27,28)29/h1-4,7,10,12-13,16,25-26H,5-6,8H2,(H,20,22,23)(H2,27,28,29)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 486.81 g/mol, XLogP of 0.26, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 153325458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).