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

C18H20ClN5O5 — CID 71720352

IUPAC(2S,3S,4R,5S)-2-[6-amino-2-[2-(4-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20ClN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)/t11-,13-,14-,17-/m0/s1
InChIKeyWUCQGGOGHZRELS-MJFSBKNWSA-N
MW421.84 g/mol
LogP0.29
Rot. Bonds6

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

(2S,3S,4R,5S)-2-[6-amino-2-[2-(4-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 71720352) has the molecular formula C18H20ClN5O5 and a molecular weight of 421.84 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-[6-amino-2-[2-(4-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2-[6-amino-2-[2-(4-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID71720352
Molecular FormulaC18H20ClN5O5
Molecular Weight421.84 g/mol
Exact Mass421.12
IUPAC Name(2S,3S,4R,5S)-2-[6-amino-2-[2-(4-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20ClN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)/t11-,13-,14-,17-/m0/s1
InChIKeyWUCQGGOGHZRELS-MJFSBKNWSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2-[6-amino-2-[2-(4-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5S)-2-[6-amino-2-[2-(4-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 71720352) is (2S,3S,4R,5S)-2-[6-amino-2-[2-(4-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5S)-2-[6-amino-2-[2-(4-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5S)-2-[6-amino-2-[2-(4-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S)-2-[6-amino-2-[2-(4-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is WUCQGGOGHZRELS-MJFSBKNWSA-N. The full InChI is InChI=1S/C18H20ClN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)/t11-,13-,14-,17-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-2-[6-amino-2-[2-(4-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3S,4R,5S)-2-[6-amino-2-[2-(4-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 (2S,3S,4R,5S)-2-[6-amino-2-[2-(4-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 71720352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).