2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane

C19H25ClN5O6PS — CID 159388438

IUPAC2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane
SMILESC[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)O)C(O)[C@@H]1O)c1ccccc1.S
InChIInChI=1S/C19H23ClN5O6P.H2S/c1-10(11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(9-21-13)18-15(27)14(26)12(31-18)7-8-32(28,29)30;/h2-6,9-10,12,14-15,18,26-27H,7-8H2,1H3,(H,22,23,24)(H2,28,29,30);1H2/t10-,12+,14?,15-,18+;/m0./s1
InChIKeyLLUKPHPIDOPUOX-LGGGBIMMSA-N
MW517.93 g/mol
LogP1.95
Rot. Bonds7

About 2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane

2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane (PubChem CID 159388438) has the molecular formula C19H25ClN5O6PS and a molecular weight of 517.93 g/mol. Its IUPAC name is 2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane.

Molecular Properties

Compound Name2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane
PubChem CID159388438
Molecular FormulaC19H25ClN5O6PS
Molecular Weight517.93 g/mol
Exact Mass517.10
IUPAC Name2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane
SMILESC[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)O)C(O)[C@@H]1O)c1ccccc1.S
InChIInChI=1S/C19H23ClN5O6P.H2S/c1-10(11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(9-21-13)18-15(27)14(26)12(31-18)7-8-32(28,29)30;/h2-6,9-10,12,14-15,18,26-27H,7-8H2,1H3,(H,22,23,24)(H2,28,29,30);1H2/t10-,12+,14?,15-,18+;/m0./s1
InChIKeyLLUKPHPIDOPUOX-LGGGBIMMSA-N
XLogP1.95
TPSA162.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.93
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2R,3R,5R)-5-[2-chloro-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 158594151
[[[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-hydroxyphosphoryl]methylphosphonic acid
CID 156682153
[(2R,3S,4R,5R)-5-[2-cyano-6-(1-phenylethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146472878
2-[(2R,4S,5R)-5-[6-[benzyl(methyl)amino]-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
CID 161297558
[(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
[2-[(2R,3R,5R)-5-[6-(anthracen-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 159183629
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
2-[(2R,5R)-5-[2-chloro-6-(dodecylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
CID 163589532
[(2S,3S,4R,5R)-5-[2-chloro-6-[(2R)-2-phenylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
CID 162148676
[2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 157258045
(2R,3R,4S,5R)-2-[6-[[(2R)-1-(benzenesulfonyl)propan-2-yl]amino]-2-chloropurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 22877228
2-[(2R,4S,5R)-5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
CID 158324478

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane?
The IUPAC name of 2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane (CID 159388438) is 2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane.
What is the SMILES notation for 2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane?
The canonical SMILES for 2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane is C[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)O)C(O)[C@@H]1O)c1ccccc1.S.
What is the InChIKey of 2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane?
The InChIKey is LLUKPHPIDOPUOX-LGGGBIMMSA-N. The full InChI is InChI=1S/C19H23ClN5O6P.H2S/c1-10(11-5-3-2-4-6-11)22-16-13-17(24-19(20)23-16)25(9-21-13)18-15(27)14(26)12(31-18)7-8-32(28,29)30;/h2-6,9-10,12,14-15,18,26-27H,7-8H2,1H3,(H,22,23,24)(H2,28,29,30);1H2/t10-,12+,14?,15-,18+;/m0./s1.
What are the key properties of 2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane?
2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane has a molecular weight of 517.93 g/mol, XLogP of 1.95, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane is sourced from PubChem (CID 159388438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).