(2S,3S,4R,5R)-2-[1-(4-chloro-3-methylphenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol

C20H24ClN5O5 — CID 155169726

IUPAC(2S,3S,4R,5R)-2-[1-(4-chloro-3-methylphenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol
SMILESCCONc1ncnc2c1ncn2[C@@H]1O[C@H](C(C)(O)c2ccc(Cl)c(C)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H24ClN5O5/c1-4-30-25-17-13-18(23-8-22-17)26(9-24-13)19-15(28)14(27)16(31-19)20(3,29)11-5-6-12(21)10(2)7-11/h5-9,14-16,19,27-29H,4H2,1-3H3,(H,22,23,25)/t14-,15+,16-,19+,20?/m0/s1
InChIKeyWZVNKUZQQYTZEC-JZRASPLBSA-N
MW449.90 g/mol
LogP1.68
Rot. Bonds6

About (2S,3S,4R,5R)-2-[1-(4-chloro-3-methylphenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol

(2S,3S,4R,5R)-2-[1-(4-chloro-3-methylphenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 155169726) has the molecular formula C20H24ClN5O5 and a molecular weight of 449.90 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[1-(4-chloro-3-methylphenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[1-(4-chloro-3-methylphenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol
PubChem CID155169726
Molecular FormulaC20H24ClN5O5
Molecular Weight449.90 g/mol
Exact Mass449.15
IUPAC Name(2S,3S,4R,5R)-2-[1-(4-chloro-3-methylphenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol
SMILESCCONc1ncnc2c1ncn2[C@@H]1O[C@H](C(C)(O)c2ccc(Cl)c(C)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H24ClN5O5/c1-4-30-25-17-13-18(23-8-22-17)26(9-24-13)19-15(28)14(27)16(31-19)20(3,29)11-5-6-12(21)10(2)7-11/h5-9,14-16,19,27-29H,4H2,1-3H3,(H,22,23,25)/t14-,15+,16-,19+,20?/m0/s1
InChIKeyWZVNKUZQQYTZEC-JZRASPLBSA-N
XLogP1.68
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol
CID 172874680
(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307510
(2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135316673
(2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70419604
(3R,4S,5R)-2-[6-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754804
1-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol
CID 155169688
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethoxy-3,4-dihydroxyoxolane-2-carboxamide
CID 10734748
(3R,4S,5R)-2-[6-(2,5-dimethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877085
4-tert-butyl-N-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70169605
[(2R,3S,4R,5R)-5-[6-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71253881
(2R,3R,4S,5R)-2-[6-[[(1R)-1-(2-chlorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 100670314
(2S,3S,4R,5S)-2-(hydroxymethyl)-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolane-3,4-diol
CID 7059623

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[1-(4-chloro-3-methylphenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-[1-(4-chloro-3-methylphenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol (CID 155169726) is (2S,3S,4R,5R)-2-[1-(4-chloro-3-methylphenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[1-(4-chloro-3-methylphenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-[1-(4-chloro-3-methylphenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol is CCONc1ncnc2c1ncn2[C@@H]1O[C@H](C(C)(O)c2ccc(Cl)c(C)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[1-(4-chloro-3-methylphenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is WZVNKUZQQYTZEC-JZRASPLBSA-N. The full InChI is InChI=1S/C20H24ClN5O5/c1-4-30-25-17-13-18(23-8-22-17)26(9-24-13)19-15(28)14(27)16(31-19)20(3,29)11-5-6-12(21)10(2)7-11/h5-9,14-16,19,27-29H,4H2,1-3H3,(H,22,23,25)/t14-,15+,16-,19+,20?/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-[1-(4-chloro-3-methylphenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol?
(2S,3S,4R,5R)-2-[1-(4-chloro-3-methylphenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 449.90 g/mol, XLogP of 1.68, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[1-(4-chloro-3-methylphenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 155169726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).