(3R,4S,5R)-2-[6-amino-2-[2-(3-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H20ClN5O5 — CID 46876235

IUPAC(3R,4S,5R)-2-[6-amino-2-[2-(3-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(OCCc2cccc(Cl)c2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20ClN5O5/c19-10-3-1-2-9(6-10)4-5-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-3,6,8,11,13-14,17,25-27H,4-5,7H2,(H2,20,22,23)/t11-,13-,14-,17?/m1/s1
InChIKeyMBGQRXQQNDVPAT-IKYDMHQPSA-N
MW421.84 g/mol
LogP0.29
Rot. Bonds6

About (3R,4S,5R)-2-[6-amino-2-[2-(3-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[6-amino-2-[2-(3-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46876235) has the molecular formula C18H20ClN5O5 and a molecular weight of 421.84 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-amino-2-[2-(3-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[6-amino-2-[2-(3-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46876235
Molecular FormulaC18H20ClN5O5
Molecular Weight421.84 g/mol
Exact Mass421.12
IUPAC Name(3R,4S,5R)-2-[6-amino-2-[2-(3-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(OCCc2cccc(Cl)c2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20ClN5O5/c19-10-3-1-2-9(6-10)4-5-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-3,6,8,11,13-14,17,25-27H,4-5,7H2,(H2,20,22,23)/t11-,13-,14-,17?/m1/s1
InChIKeyMBGQRXQQNDVPAT-IKYDMHQPSA-N
XLogP0.29
TPSA148.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,5R)-2-[6-amino-2-[2-(3-methoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57131094
(2S,3R,4S,5R)-2-[6-amino-2-[2-(4-fluorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 42641151
(3R,4S,5R)-2-[6-amino-2-[2-(2-methoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876732
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842857
(3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874471
(2R,5R)-2-[6-amino-2-(2-phenylpropoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67868540
(2R,3R,4S,5R)-2-(6-amino-2-propoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bicyclo[2.2.1]heptane
CID 121486738
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 91141880
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-amino-2-[2-(3-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[6-amino-2-[2-(3-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46876235) is (3R,4S,5R)-2-[6-amino-2-[2-(3-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[6-amino-2-[2-(3-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[6-amino-2-[2-(3-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(OCCc2cccc(Cl)c2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[6-amino-2-[2-(3-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MBGQRXQQNDVPAT-IKYDMHQPSA-N. The full InChI is InChI=1S/C18H20ClN5O5/c19-10-3-1-2-9(6-10)4-5-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-3,6,8,11,13-14,17,25-27H,4-5,7H2,(H2,20,22,23)/t11-,13-,14-,17?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[6-amino-2-[2-(3-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[6-amino-2-[2-(3-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 421.84 g/mol, XLogP of 0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[6-amino-2-[2-(3-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46876235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).