2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol

C18H19Cl2N5O5 — CID 172874680

IUPAC2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol
SMILESCONc1ncnc2c1ncn2C1OC(C(C)(O)c2ccc(Cl)c(Cl)c2)C(O)C1O
InChIInChI=1S/C18H19Cl2N5O5/c1-18(28,8-3-4-9(19)10(20)5-8)14-12(26)13(27)17(30-14)25-7-23-11-15(24-29-2)21-6-22-16(11)25/h3-7,12-14,17,26-28H,1-2H3,(H,21,22,24)
InChIKeyMTJCHKWJANVQIN-UHFFFAOYSA-N
MW456.29 g/mol
LogP1.63
Rot. Bonds5

About 2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol

2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 172874680) has the molecular formula C18H19Cl2N5O5 and a molecular weight of 456.29 g/mol. Its IUPAC name is 2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol
PubChem CID172874680
Molecular FormulaC18H19Cl2N5O5
Molecular Weight456.29 g/mol
Exact Mass455.08
IUPAC Name2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol
SMILESCONc1ncnc2c1ncn2C1OC(C(C)(O)c2ccc(Cl)c(Cl)c2)C(O)C1O
InChIInChI=1S/C18H19Cl2N5O5/c1-18(28,8-3-4-9(19)10(20)5-8)14-12(26)13(27)17(30-14)25-7-23-11-15(24-29-2)21-6-22-16(11)25/h3-7,12-14,17,26-28H,1-2H3,(H,21,22,24)
InChIKeyMTJCHKWJANVQIN-UHFFFAOYSA-N
XLogP1.63
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 51.63
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

(2S,3S,4R,5R)-2-[1-(4-chloro-3-methylphenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol
CID 155169726
(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
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
2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496833
(2R,3R,4R,5R)-2-(1-amino-2,2,2-triphenylethyl)-4-fluoro-5-[6-(methoxyamino)purin-9-yl]oxolan-3-ol
CID 87662441
(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 165067411
(2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70419604
2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol
CID 23361908
(2R,3R,4S,5R)-2-[6-[(2-hydroxy-3,6-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753993
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)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(6-hydrazinylpurin-9-yl)oxolane-3,4-diol
CID 155175203

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of 2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol (CID 172874680) is 2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for 2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for 2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol is CONc1ncnc2c1ncn2C1OC(C(C)(O)c2ccc(Cl)c(Cl)c2)C(O)C1O.
What is the InChIKey of 2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is MTJCHKWJANVQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5O5/c1-18(28,8-3-4-9(19)10(20)5-8)14-12(26)13(27)17(30-14)25-7-23-11-15(24-29-2)21-6-22-16(11)25/h3-7,12-14,17,26-28H,1-2H3,(H,21,22,24).
What are the key properties of 2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol?
2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 456.29 g/mol, XLogP of 1.63, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 172874680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).