(2R,3R,4S,5R)-5-[6-amino-2-[3-(3,4-dichlorophenoxy)azetidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C21H23Cl2N7O5 — CID 25027843

IUPAC(2R,3R,4S,5R)-5-[6-amino-2-[3-(3,4-dichlorophenoxy)azetidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(N4CC(Oc5ccc(Cl)c(Cl)c5)C4)nc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H23Cl2N7O5/c1-2-25-19(33)16-14(31)15(32)20(35-16)30-8-26-13-17(24)27-21(28-18(13)30)29-6-10(7-29)34-9-3-4-11(22)12(23)5-9/h3-5,8,10,14-16,20,31-32H,2,6-7H2,1H3,(H,25,33)(H2,24,27,28)/t14-,15+,16-,20-/m1/s1
InChIKeyIWVBGTJCUDEEOW-UIVXKWKOSA-N
MW524.37 g/mol
LogP0.74
Rot. Bonds6

About (2R,3R,4S,5R)-5-[6-amino-2-[3-(3,4-dichlorophenoxy)azetidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2R,3R,4S,5R)-5-[6-amino-2-[3-(3,4-dichlorophenoxy)azetidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 25027843) has the molecular formula C21H23Cl2N7O5 and a molecular weight of 524.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-[6-amino-2-[3-(3,4-dichlorophenoxy)azetidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-[6-amino-2-[3-(3,4-dichlorophenoxy)azetidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID25027843
Molecular FormulaC21H23Cl2N7O5
Molecular Weight524.37 g/mol
Exact Mass523.11
IUPAC Name(2R,3R,4S,5R)-5-[6-amino-2-[3-(3,4-dichlorophenoxy)azetidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(N4CC(Oc5ccc(Cl)c(Cl)c5)C4)nc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H23Cl2N7O5/c1-2-25-19(33)16-14(31)15(32)20(35-16)30-8-26-13-17(24)27-21(28-18(13)30)29-6-10(7-29)34-9-3-4-11(22)12(23)5-9/h3-5,8,10,14-16,20,31-32H,2,6-7H2,1H3,(H,25,33)(H2,24,27,28)/t14-,15+,16-,20-/m1/s1
InChIKeyIWVBGTJCUDEEOW-UIVXKWKOSA-N
XLogP0.74
TPSA160.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.37
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-5-[6-amino-2-[3-(3,4-dichlorophenoxy)azetidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-[6-amino-2-[3-(3,4-dichlorophenoxy)azetidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2R,3R,4S,5R)-5-[6-amino-2-[3-(3,4-dichlorophenoxy)azetidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 25027843) is (2R,3R,4S,5R)-5-[6-amino-2-[3-(3,4-dichlorophenoxy)azetidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2R,3R,4S,5R)-5-[6-amino-2-[3-(3,4-dichlorophenoxy)azetidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2R,3R,4S,5R)-5-[6-amino-2-[3-(3,4-dichlorophenoxy)azetidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)nc(N4CC(Oc5ccc(Cl)c(Cl)c5)C4)nc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-5-[6-amino-2-[3-(3,4-dichlorophenoxy)azetidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is IWVBGTJCUDEEOW-UIVXKWKOSA-N. The full InChI is InChI=1S/C21H23Cl2N7O5/c1-2-25-19(33)16-14(31)15(32)20(35-16)30-8-26-13-17(24)27-21(28-18(13)30)29-6-10(7-29)34-9-3-4-11(22)12(23)5-9/h3-5,8,10,14-16,20,31-32H,2,6-7H2,1H3,(H,25,33)(H2,24,27,28)/t14-,15+,16-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-[6-amino-2-[3-(3,4-dichlorophenoxy)azetidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2R,3R,4S,5R)-5-[6-amino-2-[3-(3,4-dichlorophenoxy)azetidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 524.37 g/mol, XLogP of 0.74, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-[6-amino-2-[3-(3,4-dichlorophenoxy)azetidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 25027843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).