(2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol

C15H19Cl2N5O4 — CID 22868429

IUPAC(2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NOC3CCCC3)nc(Cl)nc21
InChIInChI=1S/C15H19Cl2N5O4/c16-5-8-10(23)11(24)14(25-8)22-6-18-9-12(19-15(17)20-13(9)22)21-26-7-3-1-2-4-7/h6-8,10-11,14,23-24H,1-5H2,(H,19,20,21)/t8-,10-,11-,14-/m1/s1
InChIKeyCNTAVKSOKGBUOU-IDTAVKCVSA-N
MW404.25 g/mol
LogP1.62
Rot. Bonds5

About (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol (PubChem CID 22868429) has the molecular formula C15H19Cl2N5O4 and a molecular weight of 404.25 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol
PubChem CID22868429
Molecular FormulaC15H19Cl2N5O4
Molecular Weight404.25 g/mol
Exact Mass403.08
IUPAC Name(2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NOC3CCCC3)nc(Cl)nc21
InChIInChI=1S/C15H19Cl2N5O4/c16-5-8-10(23)11(24)14(25-8)22-6-18-9-12(19-15(17)20-13(9)22)21-26-7-3-1-2-4-7/h6-8,10-11,14,23-24H,1-5H2,(H,19,20,21)/t8-,10-,11-,14-/m1/s1
InChIKeyCNTAVKSOKGBUOU-IDTAVKCVSA-N
XLogP1.62
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(2S,3R,4S,5S)-2-[2-chloro-6-[(2-ethoxypyrrolidin-1-yl)amino]purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol
CID 86750100
(2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 89189091
(2R,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 123459767
(2R,5R)-2-[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57152125
[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
[2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 157258045
[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,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol
CID 87823081
[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid
CID 154983659
(2R,3R,4R,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol
CID 42625615

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol (CID 22868429) is (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NOC3CCCC3)nc(Cl)nc21.
What is the InChIKey of (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol?
The InChIKey is CNTAVKSOKGBUOU-IDTAVKCVSA-N. The full InChI is InChI=1S/C15H19Cl2N5O4/c16-5-8-10(23)11(24)14(25-8)22-6-18-9-12(19-15(17)20-13(9)22)21-26-7-3-1-2-4-7/h6-8,10-11,14,23-24H,1-5H2,(H,19,20,21)/t8-,10-,11-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol has a molecular weight of 404.25 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol is sourced from PubChem (CID 22868429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).