[(1R,2S,3R,4R)-4-[2-chloro-6-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid

C20H23ClN5O7P — CID 175853873

IUPAC[(1R,2S,3R,4R)-4-[2-chloro-6-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid
SMILESO=C1[C@H](COCP(=O)(O)O)[C@H](O)[C@H](O)[C@H]1n1cnc2c(NCCc3ccccc3)nc(Cl)nc21
InChIInChI=1S/C20H23ClN5O7P/c21-20-24-18(22-7-6-11-4-2-1-3-5-11)13-19(25-20)26(9-23-13)14-15(27)12(16(28)17(14)29)8-33-10-34(30,31)32/h1-5,9,12,14,16-17,28-29H,6-8,10H2,(H,22,24,25)(H2,30,31,32)/t12-,14-,16-,17+/m0/s1
InChIKeyQZYDSIGOSRXNTO-ZFZWDLNGSA-N
MW511.86 g/mol
LogP0.75
Rot. Bonds9

About [(1R,2S,3R,4R)-4-[2-chloro-6-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid

[(1R,2S,3R,4R)-4-[2-chloro-6-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid (PubChem CID 175853873) has the molecular formula C20H23ClN5O7P and a molecular weight of 511.86 g/mol. Its IUPAC name is [(1R,2S,3R,4R)-4-[2-chloro-6-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(1R,2S,3R,4R)-4-[2-chloro-6-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid
PubChem CID175853873
Molecular FormulaC20H23ClN5O7P
Molecular Weight511.86 g/mol
Exact Mass511.10
IUPAC Name[(1R,2S,3R,4R)-4-[2-chloro-6-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid
SMILESO=C1[C@H](COCP(=O)(O)O)[C@H](O)[C@H](O)[C@H]1n1cnc2c(NCCc3ccccc3)nc(Cl)nc21
InChIInChI=1S/C20H23ClN5O7P/c21-20-24-18(22-7-6-11-4-2-1-3-5-11)13-19(25-20)26(9-23-13)14-15(27)12(16(28)17(14)29)8-33-10-34(30,31)32/h1-5,9,12,14,16-17,28-29H,6-8,10H2,(H,22,24,25)(H2,30,31,32)/t12-,14-,16-,17+/m0/s1
InChIKeyQZYDSIGOSRXNTO-ZFZWDLNGSA-N
XLogP0.75
TPSA179.92 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.86
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,3R,4R)-4-[2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid
CID 175853879
[(1R,2S,3R,4R)-4-[2-chloro-6-[4-(methoxymethyl)piperidin-1-yl]purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid
CID 175853832
[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325458
3-[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]propylphosphonic acid
CID 162667721
[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146276554
[[5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146474576
[(2R,3S)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 154988342
[(2R,3S,5R)-5-[2-chloro-6-(pyridin-4-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 166644898
2-chloro-9-cyclopentyl-N-(3-phenylpropyl)purin-6-amine
CID 18473321
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122207763
[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 166644816
[[(2R,3R,4S,5R)-5-[2-chloro-6-[(3-fluorophenyl)methylamino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206148

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R)-4-[2-chloro-6-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid?
The IUPAC name of [(1R,2S,3R,4R)-4-[2-chloro-6-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid (CID 175853873) is [(1R,2S,3R,4R)-4-[2-chloro-6-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid.
What is the SMILES notation for [(1R,2S,3R,4R)-4-[2-chloro-6-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid?
The canonical SMILES for [(1R,2S,3R,4R)-4-[2-chloro-6-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid is O=C1[C@H](COCP(=O)(O)O)[C@H](O)[C@H](O)[C@H]1n1cnc2c(NCCc3ccccc3)nc(Cl)nc21.
What is the InChIKey of [(1R,2S,3R,4R)-4-[2-chloro-6-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid?
The InChIKey is QZYDSIGOSRXNTO-ZFZWDLNGSA-N. The full InChI is InChI=1S/C20H23ClN5O7P/c21-20-24-18(22-7-6-11-4-2-1-3-5-11)13-19(25-20)26(9-23-13)14-15(27)12(16(28)17(14)29)8-33-10-34(30,31)32/h1-5,9,12,14,16-17,28-29H,6-8,10H2,(H,22,24,25)(H2,30,31,32)/t12-,14-,16-,17+/m0/s1.
What are the key properties of [(1R,2S,3R,4R)-4-[2-chloro-6-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid?
[(1R,2S,3R,4R)-4-[2-chloro-6-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid has a molecular weight of 511.86 g/mol, XLogP of 0.75, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R)-4-[2-chloro-6-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxy-5-oxocyclopentyl]methoxymethylphosphonic acid is sourced from PubChem (CID 175853873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).